CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181900_s0 (97266)

Formula C₂₉H₄₉NO₆

MW 507.71

InChIKey WVFDPCYTNIXGHI-CMCQYRJWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 88

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.18

logP 3.9804

PSA 127.09

MR 140.8

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -330.17363

PM7_Total_Energy_ev -6184.13661

PM7_Electronic_Energy_ev -64415.35146

PM7_Dipole_Debye 6.93963

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.949

PM7_LUMO_Energy_ev 0.442

PM7_COSMO_Area_square_ang 511.44

PM7_COSMO_Volue_cubic_ang 654.18

PM7_Electron_Affinity_ev -0.442

PM7_Ionization_Energy_ev 9.949

PM7_Energy_Gap_ev 10.391

PM7_Global_Hardness_ev 5.1955

PM7_Global_Softness_ev 0.192474256568184

PM7_Chemical_Potential_ev -4.7535

PM7_Electronigativity_ev 4.7535

PM7_Back_Donation_Energy_ev -1.298875

PM7_Electrophilicity_ev 2.1745512703300935

OPENEYE_Name (2~{S})-3-methyl-2-[[(4~{R})-4-[(3~{R},5~{R},7~{R},8~{S},9~{R},10~{S},12~{S},13~{S},14~{R},17~{R})-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoic acid

SMILES C(=O)(CCC(C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)C)NC(C(=O)O)C(C)C

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

InChI 1/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/f/h30,35H

InChI_3D 1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17-,18-,19-,20-,21-,22-,23+,25-,26+,28+,29+/m1/s1

AuxInfo 1/1/N:23,24,22,20,21,26,4,3,25,5,6,7,8,9,29,28,11,15,14,10,12,16,17,1,13,27,2,18,19,30,34,35,36,31,32,33/E:(1,2)(35,36)/F:23,24,22,20,21,26,4,3,25,5,6,7,8,9,29,28,11,15,14,10,12,16,17,1,13,27,2,18,19,30,34,35,36,31,33,32/E:(1,2)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;;;s3;s7s8;s9;s10s12;s4;s5s7;s8s13;s9;s6s11s12;s10s14s17;s18;s19;;;;s1;s25;s2;s14s22s26;s23s24s27;s1s27;d1;d2;s2;s15;s16;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s33;s34;s35;s36;/rC:6.3847,6.2994,0;6.329,8.693,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;2.5967,2.5196,0;4.3477,1.5084,0;1.7371,0,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;8.3826,7.8082,0;8.5027,9.2173,0;5.6201,5.655,0;4.8555,5.0105,0;6.9735,7.9283,0;4.0908,4.366,0;7.7381,8.5728,0;6.2089,7.2839,0;7.3251,5.9595,0;6.6689,9.6334,0;5.3446,8.5171,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;6.5915,1.5055,0;6.0908,1.0061,0;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;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;4.4764,1.0252,0;2.1698,.2505,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;3.796,3.4064,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;8.7649,8.1305,0;8.0003,7.486,0;8.7048,7.4259,0;8.825,8.835,0;8.1805,9.5996,0;8.885,9.5396,0;5.2978,6.0373,0;5.9423,5.2726,0;5.1777,4.6282,0;4.5332,5.3928,0;7.2957,7.546,0;3.7085,4.0437,0;7.4158,8.9551,0;5.7386,7.4538,0;5.0223,8.8994,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;

Duplicates ChEBI181900_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181900_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181900_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181900_s0.sdf

Formula	C₂₉H₄₉NO₆
MW	507.71
InChIKey	WVFDPCYTNIXGHI-CMCQYRJWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	88
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.18
logP	3.9804
PSA	127.09
MR	140.8
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-330.17363
PM7_Total_Energy_ev	-6184.13661
PM7_Electronic_Energy_ev	-64415.35146
PM7_Dipole_Debye	6.93963
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.949
PM7_LUMO_Energy_ev	0.442
PM7_COSMO_Area_square_ang	511.44
PM7_COSMO_Volue_cubic_ang	654.18
PM7_Electron_Affinity_ev	-0.442
PM7_Ionization_Energy_ev	9.949
PM7_Energy_Gap_ev	10.391
PM7_Global_Hardness_ev	5.1955
PM7_Global_Softness_ev	0.192474256568184
PM7_Chemical_Potential_ev	-4.7535
PM7_Electronigativity_ev	4.7535
PM7_Back_Donation_Energy_ev	-1.298875
PM7_Electrophilicity_ev	2.1745512703300935
OPENEYE_Name	(2~{S})-3-methyl-2-[[(4~{R})-4-[(3~{R},5~{R},7~{R},8~{S},9~{R},10~{S},12~{S},13~{S},14~{R},17~{R})-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoic acid
SMILES	C(=O)(CCC(C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)C)NC(C(=O)O)C(C)C
Canonical_SMILES	O[C@@H]1CC[C@]2([C@H](C1)C[C@H]([C@H]1[C@H]2C[C@H](O)[C@@]2([C@@H]1CC[C@@H]2[C@@H](CCC(=O)N[C@H](C(=O)O)C(C)C)C)C)O)C
InChI	1/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/f/h30,35H
InChI_3D	1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17-,18-,19-,20-,21-,22-,23+,25-,26+,28+,29+/m1/s1
AuxInfo	1/1/N:23,24,22,20,21,26,4,3,25,5,6,7,8,9,29,28,11,15,14,10,12,16,17,1,13,27,2,18,19,30,34,35,36,31,32,33/E:(1,2)(35,36)/F:23,24,22,20,21,26,4,3,25,5,6,7,8,9,29,28,11,15,14,10,12,16,17,1,13,27,2,18,19,30,34,35,36,31,33,32/E:(1,2)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;;;s3;s7s8;s9;s10s12;s4;s5s7;s8s13;s9;s6s11s12;s10s14s17;s18;s19;;;;s1;s25;s2;s14s22s26;s23s24s27;s1s27;d1;d2;s2;s15;s16;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s33;s34;s35;s36;/rC:6.3847,6.2994,0;6.329,8.693,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;2.5967,2.5196,0;4.3477,1.5084,0;1.7371,0,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;8.3826,7.8082,0;8.5027,9.2173,0;5.6201,5.655,0;4.8555,5.0105,0;6.9735,7.9283,0;4.0908,4.366,0;7.7381,8.5728,0;6.2089,7.2839,0;7.3251,5.9595,0;6.6689,9.6334,0;5.3446,8.5171,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;6.5915,1.5055,0;6.0908,1.0061,0;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;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;4.4764,1.0252,0;2.1698,.2505,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;3.796,3.4064,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;8.7649,8.1305,0;8.0003,7.486,0;8.7048,7.4259,0;8.825,8.835,0;8.1805,9.5996,0;8.885,9.5396,0;5.2978,6.0373,0;5.9423,5.2726,0;5.1777,4.6282,0;4.5332,5.3928,0;7.2957,7.546,0;3.7085,4.0437,0;7.4158,8.9551,0;5.7386,7.4538,0;5.0223,8.8994,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;
Duplicates	ChEBI181900_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181900_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181900_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181900_s0.sdf