CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180761_s0 (96543)

Formula C₃₀H₄₀O₇

MW 512.64

InChIKey VBGDQDJVTLQGNO-ACIDLTHQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 7

HB_Donor 1

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 1.5

logP 4.5479

PSA 122.65

MR 139.126

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -315.89645

PM7_Total_Energy_ev -6293.43007

PM7_Electronic_Energy_ev -67083.00402

PM7_Dipole_Debye 1.76181

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.85

PM7_LUMO_Energy_ev -1.192

PM7_COSMO_Area_square_ang 453.48

PM7_COSMO_Volue_cubic_ang 635.98

PM7_Electron_Affinity_ev 1.192

PM7_Ionization_Energy_ev 9.85

PM7_Energy_Gap_ev 8.658

PM7_Global_Hardness_ev 4.329

PM7_Global_Softness_ev 0.231000231000231

PM7_Chemical_Potential_ev -5.521

PM7_Electronigativity_ev 5.521

PM7_Back_Donation_Energy_ev -1.08225

PM7_Electrophilicity_ev 3.520609956109956

OPENEYE_Name (2~{R},6~{R})-2-methyl-4-oxo-6-[(5~{S},10~{S},13~{R},14~{S},17~{R})-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]heptanoic acid

SMILES C12=C(C(=O)CC3(C1(C(=O)CC3C(C)CC(=O)CC(C(=O)O)C)C)C)C4(CCC(=O)C(C4CC2=O)(C)C)C

Canonical_SMILES O=C(C[C@H](C(=O)O)C)C[C@H]([C@H]1CC(=O)[C@]2([C@]1(C)CC(=O)C1=C2C(=O)C[C@H]2[C@]1(C)CCC(=O)C2(C)C)C)C

InChI 1/C30H40O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18,21H,8-14H2,1-7H3,(H,36,37)/f/h36H

InChI_3D 1S/C30H40O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18,21H,8-14H2,1-7H3,(H,36,37)/t15-,16-,18-,21-,28+,29-,30-/m1/s1

AuxInfo 1/1/N:26,25,22,23,21,24,20,12,13,28,27,11,9,10,30,29,7,15,3,4,14,6,5,2,1,8,18,17,19,16,35,31,32,34,33,36,37/E:(3,4)(36,37)/F:26,25,22,23,21,24,20,12,13,28,27,11,9,10,30,29,7,15,3,4,14,6,5,2,1,8,18,17,19,16,35,31,32,34,33,37,36/E:(3,4)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;s3;s4;s5;s6;s12;s9;s11;s1s5;s2s13s14;s6s14;s10s15s16;s16;s17;s18;s18;s19;;;s7;s7;s8s25s27;s15s26s28;d3;d4;d5;d6;d7;d8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s30;s37;/rC:3.4759,1.0071,0;2.6012,1.5123,0;3.4748,.0023,0;2.5967,2.5196,0;6.0915,1.5061,0;;5.6201,5.655,0;6.2528,7.7996,0;2.6037,-.4989,0;3.4743,3.0237,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;1.7371,0,0;5.2187,3.0279,0;4.3477,1.5084,0;1.7358,1.0056,0;.8679,-.4977,0;4.349,2.5184,0;4.605,.5421,0;2.6037,.5088,0;1.5096,-1.2646,0;-.256,-1.8391,0;5.2163,2.0206,0;5.0926,8.6082,0;3.4464,5.1306,0;5.4442,6.6394,0;4.8555,5.0105,0;5.2684,7.6238,0;4.0908,4.366,0;4.3402,-.4988,0;1.7301,3.0186,0;6.7977,.7981,0;-.8653,-.5013,0;6.5605,5.315,0;6.5928,8.7401,0;6.8973,7.035,0;2.9249,-.8821,0;2.2824,-.882,0;3.1535,3.4072,0;3.796,3.4064,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.3044,.2505,0;5.5408,3.4103,0;5.0882,.6707,0;4.1219,.4134,0;4.7337,.0589,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;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;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;5.5848,8.6961,0;4.6004,8.5203,0;5.0047,9.1004,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;5.9365,6.7273,0;4.952,6.5515,0;4.5332,5.3928,0;5.1777,4.6282,0;4.7762,7.5359,0;3.7085,4.0437,0;7.3895,7.1229,0;

Duplicates ChEBI180761_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180761_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180761_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180761_s0.sdf

Formula	C₃₀H₄₀O₇
MW	512.64
InChIKey	VBGDQDJVTLQGNO-ACIDLTHQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	7
HB_Donor	1
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	1.5
logP	4.5479
PSA	122.65
MR	139.126
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-315.89645
PM7_Total_Energy_ev	-6293.43007
PM7_Electronic_Energy_ev	-67083.00402
PM7_Dipole_Debye	1.76181
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.85
PM7_LUMO_Energy_ev	-1.192
PM7_COSMO_Area_square_ang	453.48
PM7_COSMO_Volue_cubic_ang	635.98
PM7_Electron_Affinity_ev	1.192
PM7_Ionization_Energy_ev	9.85
PM7_Energy_Gap_ev	8.658
PM7_Global_Hardness_ev	4.329
PM7_Global_Softness_ev	0.231000231000231
PM7_Chemical_Potential_ev	-5.521
PM7_Electronigativity_ev	5.521
PM7_Back_Donation_Energy_ev	-1.08225
PM7_Electrophilicity_ev	3.520609956109956
OPENEYE_Name	(2~{R},6~{R})-2-methyl-4-oxo-6-[(5~{S},10~{S},13~{R},14~{S},17~{R})-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]heptanoic acid
SMILES	C12=C(C(=O)CC3(C1(C(=O)CC3C(C)CC(=O)CC(C(=O)O)C)C)C)C4(CCC(=O)C(C4CC2=O)(C)C)C
Canonical_SMILES	O=C(C[C@H](C(=O)O)C)C[C@H]([C@H]1CC(=O)[C@]2([C@]1(C)CC(=O)C1=C2C(=O)C[C@H]2[C@]1(C)CCC(=O)C2(C)C)C)C
InChI	1/C30H40O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18,21H,8-14H2,1-7H3,(H,36,37)/f/h36H
InChI_3D	1S/C30H40O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18,21H,8-14H2,1-7H3,(H,36,37)/t15-,16-,18-,21-,28+,29-,30-/m1/s1
AuxInfo	1/1/N:26,25,22,23,21,24,20,12,13,28,27,11,9,10,30,29,7,15,3,4,14,6,5,2,1,8,18,17,19,16,35,31,32,34,33,36,37/E:(3,4)(36,37)/F:26,25,22,23,21,24,20,12,13,28,27,11,9,10,30,29,7,15,3,4,14,6,5,2,1,8,18,17,19,16,35,31,32,34,33,37,36/E:(3,4)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;s3;s4;s5;s6;s12;s9;s11;s1s5;s2s13s14;s6s14;s10s15s16;s16;s17;s18;s18;s19;;;s7;s7;s8s25s27;s15s26s28;d3;d4;d5;d6;d7;d8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s30;s37;/rC:3.4759,1.0071,0;2.6012,1.5123,0;3.4748,.0023,0;2.5967,2.5196,0;6.0915,1.5061,0;;5.6201,5.655,0;6.2528,7.7996,0;2.6037,-.4989,0;3.4743,3.0237,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;1.7371,0,0;5.2187,3.0279,0;4.3477,1.5084,0;1.7358,1.0056,0;.8679,-.4977,0;4.349,2.5184,0;4.605,.5421,0;2.6037,.5088,0;1.5096,-1.2646,0;-.256,-1.8391,0;5.2163,2.0206,0;5.0926,8.6082,0;3.4464,5.1306,0;5.4442,6.6394,0;4.8555,5.0105,0;5.2684,7.6238,0;4.0908,4.366,0;4.3402,-.4988,0;1.7301,3.0186,0;6.7977,.7981,0;-.8653,-.5013,0;6.5605,5.315,0;6.5928,8.7401,0;6.8973,7.035,0;2.9249,-.8821,0;2.2824,-.882,0;3.1535,3.4072,0;3.796,3.4064,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.3044,.2505,0;5.5408,3.4103,0;5.0882,.6707,0;4.1219,.4134,0;4.7337,.0589,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;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;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;5.5848,8.6961,0;4.6004,8.5203,0;5.0047,9.1004,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;5.9365,6.7273,0;4.952,6.5515,0;4.5332,5.3928,0;5.1777,4.6282,0;4.7762,7.5359,0;3.7085,4.0437,0;7.3895,7.1229,0;
Duplicates	ChEBI180761_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180761_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180761_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180761_s0.sdf