CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181234_s0 (96864)

Formula C₃₈H₆₃NO₁₁

MW 709.92

InChIKey IOMBMOCSWVAYQU-ZTROLVMXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 113

Number_Heavy_Atoms 50

Number_Rings 4

Number_Bonds 116

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 12

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 1.22

logP 3.2325

PSA 214.08

MR 187.915

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -573.16371

PM7_Total_Energy_ev -8955.69682

PM7_Electronic_Energy_ev -115723.22144

PM7_Dipole_Debye 7.99246

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.99

PM7_LUMO_Energy_ev 0.658

PM7_COSMO_Area_square_ang 606.62

PM7_COSMO_Volue_cubic_ang 902.64

PM7_Electron_Affinity_ev -0.658

PM7_Ionization_Energy_ev 8.99

PM7_Energy_Gap_ev 9.648

PM7_Global_Hardness_ev 4.824

PM7_Global_Softness_ev 0.20729684908789386

PM7_Chemical_Potential_ev -4.166

PM7_Electronigativity_ev 4.166

PM7_Back_Donation_Energy_ev -1.206

PM7_Electrophilicity_ev 1.7988760364842455

OPENEYE_Name 2-[[(3~{S})-5-[[(2~{S},3~{R},5~{S},10~{R},12~{R},13~{S},14~{R},17~{S})-17-[(1~{R},4~{R})-4,5-dihydroxy-1-(hydroxymethyl)-5-methyl-hexyl]-2,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-3-methyl-5-oxo-pentanoyl]amino]acetic acid

SMILES C12=C(CC(C3(C1(CCC3C(CCC(C(C)(C)O)O)CO)C)C)O)C4(CC(C(C(C4CC2)(C)C)OC(=O)CC(C)(CC(=O)NCC(=O)O)O)O)C

Canonical_SMILES OC[C@@H]([C@@H]1CC[C@]2([C@@]1(C)[C@H](O)CC1=C2CC[C@H]2[C@@]1(C)C[C@H](O)[C@@H](C2(C)C)OC(=O)C[C@](CC(=O)NCC(=O)O)(O)C)C)CC[C@H](C(O)(C)C)O

InChI 1/C38H63NO11/c1-33(2)26-11-10-23-24(15-28(43)38(8)22(13-14-37(23,38)7)21(20-40)9-12-27(42)34(3,4)48)36(26,6)16-25(41)32(33)50-31(47)18-35(5,49)17-29(44)39-19-30(45)46/h21-22,25-28,32,40-43,48-49H,9-20H2,1-8H3,(H,39,44)(H,45,46)/f/h39,45H

InChI_3D 1S/C38H63NO11/c1-33(2)26-11-10-23-24(15-28(43)38(8)22(13-14-37(23,38)7)21(20-40)9-12-27(42)34(3,4)48)36(26,6)16-25(41)32(33)50-31(47)18-35(5,49)17-29(44)39-19-30(45)46/h21-22,25-28,32,40-43,48-49H,9-20H2,1-8H3,(H,39,44)(H,45,46)/t21-,22-,25-,26+,27+,28+,32-,35-,36-,37+,38+/m0/s1

AuxInfo 1/1/N:24,25,26,27,28,22,21,23,32,6,8,33,9,10,7,11,29,30,31,34,35,13,1,2,15,12,36,14,3,5,4,16,20,37,38,18,17,19,39,46,45,47,44,40,42,43,41,48,49,50/E:(1,2)(3,4)(45,46)/F:24,25,26,27,28,22,21,23,32,6,8,33,9,10,7,11,29,30,31,34,35,13,1,2,15,12,36,14,3,5,4,16,20,37,38,18,17,19,39,46,45,47,44,40,43,42,41,48,49,50/E:(1,2)(3,4)/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s2;s6;;s9;;s8;s9;s7;s11;s15;s1s10;s2s11s12;s13s14s17;s12s16;s17;s18;s19;s20;s20;;;;s3;s4;s5;;s32;;s13s32s34;s33;s26s27s36;s28s29s30;s3s31;d3;d4;d5;s5;s14;s15;s34;s36;s37;s38;s4s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s39;s43;s44;s45;s46;s47;s48;s49;/rC:3.4759,1.0071,0;2.6012,1.5123,0;-2.6854,-4.8774,0;-1.3247,-1.1159,0;-4.3502,-6.9336,0;3.4748,.0023,0;2.5967,2.5196,0;2.6037,-.4989,0;6.0928,2.5162,0;6.0915,1.5061,0;.8679,1.5135,0;1.7371,0,0;5.2187,3.0279,0;3.4743,3.0237,0;0,1.0056,0;;4.3477,1.5084,0;1.7358,1.0056,0;4.349,2.5184,0;.8679,-.4977,0;4.605,.5421,0;2.6037,.5088,0;5.2163,2.0206,0;1.5096,-1.2646,0;-.256,-1.8391,0;.7483,6.78,0;.8684,8.1891,0;-2.9454,-2.6565,0;-2.3452,-3.937,0;-1.6648,-2.0563,0;-4.01,-5.9933,0;3.4464,5.1306,0;2.8019,5.8952,0;4.8555,5.0105,0;4.0908,4.366,0;2.1574,6.6598,0;1.5129,7.4244,0;-2.005,-2.9966,0;-3.6699,-5.0529,0;-2.0411,-5.6421,0;-1.9689,-.3511,0;-3.7059,-7.6984,0;-5.3347,-7.1092,0;2.3515,4.366,0;-1.7228,.6983,0;5.6201,5.6549,0;2.922,7.3043,0;2.2775,8.0689,0;-1.0647,-3.3368,0;-.3402,-.9404,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;2.9249,-.8821,0;2.2824,-.882,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5054,0;6.0908,1.0061,0;.5458,1.8959,0;1.19,1.8959,0;1.3044,.2505,0;5.5408,3.4103,0;3.796,3.4064,0;-.1728,1.4748,0;-.4925,.0863,0;4.1219,.4134,0;5.0882,.6707,0;4.7337,.0589,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.1261,-1.5855,0;1.8305,-1.6481,0;1.8931,-.9438,0;.1273,-2.1602,0;-.6392,-1.518,0;-.5771,-2.2224,0;1.0705,6.3976,0;.426,7.1623,0;.366,6.4577,0;.4861,7.8668,0;1.2507,8.5113,0;.5462,8.5714,0;-3.1155,-3.1266,0;-2.7753,-2.1863,0;-3.4156,-2.4864,0;-1.875,-4.1071,0;-2.8154,-3.7669,0;-2.135,-1.8862,0;-1.1947,-2.2264,0;-3.5399,-6.1634,0;-4.4802,-5.8232,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1842,6.2174,0;2.4196,5.573,0;4.5332,5.3928,0;5.1777,4.6282,0;3.7085,4.0437,0;1.7751,6.3376,0;-3.992,-4.6705,0;-5.5048,-7.5794,0;1.859,4.28,0;-2.045,1.0807,0;5.5322,6.1472,0;3.3922,7.1343,0;2.1896,8.5611,0;-.9769,-3.8291,0;

Duplicates ChEBI181234_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181234_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181234_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181234_s0.sdf

Formula	C₃₈H₆₃NO₁₁
MW	709.92
InChIKey	IOMBMOCSWVAYQU-ZTROLVMXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	113
Number_Heavy_Atoms	50
Number_Rings	4
Number_Bonds	116
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	12
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	1.22
logP	3.2325
PSA	214.08
MR	187.915
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-573.16371
PM7_Total_Energy_ev	-8955.69682
PM7_Electronic_Energy_ev	-115723.22144
PM7_Dipole_Debye	7.99246
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.99
PM7_LUMO_Energy_ev	0.658
PM7_COSMO_Area_square_ang	606.62
PM7_COSMO_Volue_cubic_ang	902.64
PM7_Electron_Affinity_ev	-0.658
PM7_Ionization_Energy_ev	8.99
PM7_Energy_Gap_ev	9.648
PM7_Global_Hardness_ev	4.824
PM7_Global_Softness_ev	0.20729684908789386
PM7_Chemical_Potential_ev	-4.166
PM7_Electronigativity_ev	4.166
PM7_Back_Donation_Energy_ev	-1.206
PM7_Electrophilicity_ev	1.7988760364842455
OPENEYE_Name	2-[[(3~{S})-5-[[(2~{S},3~{R},5~{S},10~{R},12~{R},13~{S},14~{R},17~{S})-17-[(1~{R},4~{R})-4,5-dihydroxy-1-(hydroxymethyl)-5-methyl-hexyl]-2,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-3-methyl-5-oxo-pentanoyl]amino]acetic acid
SMILES	C12=C(CC(C3(C1(CCC3C(CCC(C(C)(C)O)O)CO)C)C)O)C4(CC(C(C(C4CC2)(C)C)OC(=O)CC(C)(CC(=O)NCC(=O)O)O)O)C
Canonical_SMILES	OC[C@@H]([C@@H]1CC[C@]2([C@@]1(C)[C@H](O)CC1=C2CC[C@H]2[C@@]1(C)C[C@H](O)[C@@H](C2(C)C)OC(=O)C[C@](CC(=O)NCC(=O)O)(O)C)C)CC[C@H](C(O)(C)C)O
InChI	1/C38H63NO11/c1-33(2)26-11-10-23-24(15-28(43)38(8)22(13-14-37(23,38)7)21(20-40)9-12-27(42)34(3,4)48)36(26,6)16-25(41)32(33)50-31(47)18-35(5,49)17-29(44)39-19-30(45)46/h21-22,25-28,32,40-43,48-49H,9-20H2,1-8H3,(H,39,44)(H,45,46)/f/h39,45H
InChI_3D	1S/C38H63NO11/c1-33(2)26-11-10-23-24(15-28(43)38(8)22(13-14-37(23,38)7)21(20-40)9-12-27(42)34(3,4)48)36(26,6)16-25(41)32(33)50-31(47)18-35(5,49)17-29(44)39-19-30(45)46/h21-22,25-28,32,40-43,48-49H,9-20H2,1-8H3,(H,39,44)(H,45,46)/t21-,22-,25-,26+,27+,28+,32-,35-,36-,37+,38+/m0/s1
AuxInfo	1/1/N:24,25,26,27,28,22,21,23,32,6,8,33,9,10,7,11,29,30,31,34,35,13,1,2,15,12,36,14,3,5,4,16,20,37,38,18,17,19,39,46,45,47,44,40,42,43,41,48,49,50/E:(1,2)(3,4)(45,46)/F:24,25,26,27,28,22,21,23,32,6,8,33,9,10,7,11,29,30,31,34,35,13,1,2,15,12,36,14,3,5,4,16,20,37,38,18,17,19,39,46,45,47,44,40,43,42,41,48,49,50/E:(1,2)(3,4)/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s2;s6;;s9;;s8;s9;s7;s11;s15;s1s10;s2s11s12;s13s14s17;s12s16;s17;s18;s19;s20;s20;;;;s3;s4;s5;;s32;;s13s32s34;s33;s26s27s36;s28s29s30;s3s31;d3;d4;d5;s5;s14;s15;s34;s36;s37;s38;s4s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s39;s43;s44;s45;s46;s47;s48;s49;/rC:3.4759,1.0071,0;2.6012,1.5123,0;-2.6854,-4.8774,0;-1.3247,-1.1159,0;-4.3502,-6.9336,0;3.4748,.0023,0;2.5967,2.5196,0;2.6037,-.4989,0;6.0928,2.5162,0;6.0915,1.5061,0;.8679,1.5135,0;1.7371,0,0;5.2187,3.0279,0;3.4743,3.0237,0;0,1.0056,0;;4.3477,1.5084,0;1.7358,1.0056,0;4.349,2.5184,0;.8679,-.4977,0;4.605,.5421,0;2.6037,.5088,0;5.2163,2.0206,0;1.5096,-1.2646,0;-.256,-1.8391,0;.7483,6.78,0;.8684,8.1891,0;-2.9454,-2.6565,0;-2.3452,-3.937,0;-1.6648,-2.0563,0;-4.01,-5.9933,0;3.4464,5.1306,0;2.8019,5.8952,0;4.8555,5.0105,0;4.0908,4.366,0;2.1574,6.6598,0;1.5129,7.4244,0;-2.005,-2.9966,0;-3.6699,-5.0529,0;-2.0411,-5.6421,0;-1.9689,-.3511,0;-3.7059,-7.6984,0;-5.3347,-7.1092,0;2.3515,4.366,0;-1.7228,.6983,0;5.6201,5.6549,0;2.922,7.3043,0;2.2775,8.0689,0;-1.0647,-3.3368,0;-.3402,-.9404,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;2.9249,-.8821,0;2.2824,-.882,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5054,0;6.0908,1.0061,0;.5458,1.8959,0;1.19,1.8959,0;1.3044,.2505,0;5.5408,3.4103,0;3.796,3.4064,0;-.1728,1.4748,0;-.4925,.0863,0;4.1219,.4134,0;5.0882,.6707,0;4.7337,.0589,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.1261,-1.5855,0;1.8305,-1.6481,0;1.8931,-.9438,0;.1273,-2.1602,0;-.6392,-1.518,0;-.5771,-2.2224,0;1.0705,6.3976,0;.426,7.1623,0;.366,6.4577,0;.4861,7.8668,0;1.2507,8.5113,0;.5462,8.5714,0;-3.1155,-3.1266,0;-2.7753,-2.1863,0;-3.4156,-2.4864,0;-1.875,-4.1071,0;-2.8154,-3.7669,0;-2.135,-1.8862,0;-1.1947,-2.2264,0;-3.5399,-6.1634,0;-4.4802,-5.8232,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1842,6.2174,0;2.4196,5.573,0;4.5332,5.3928,0;5.1777,4.6282,0;3.7085,4.0437,0;1.7751,6.3376,0;-3.992,-4.6705,0;-5.5048,-7.5794,0;1.859,4.28,0;-2.045,1.0807,0;5.5322,6.1472,0;3.3922,7.1343,0;2.1896,8.5611,0;-.9769,-3.8291,0;
Duplicates	ChEBI181234_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181234_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181234_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181234_s0.sdf