CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187976 (102340)

Formula C₃₀H₄₆O₄

MW 470.69

InChIKey IBIAIUYXFVWVBU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.77

logP 6.2754

PSA 63.6

MR 139.047

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.84915

PM7_Total_Energy_ev -5488.24457

PM7_Electronic_Energy_ev -57336.53697

PM7_Dipole_Debye 3.6661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.577

PM7_LUMO_Energy_ev 0.521

PM7_COSMO_Area_square_ang 493.21

PM7_COSMO_Volue_cubic_ang 631.48

PM7_Electron_Affinity_ev -0.521

PM7_Ionization_Energy_ev 9.577

PM7_Energy_Gap_ev 10.098

PM7_Global_Hardness_ev 5.049

PM7_Global_Softness_ev 0.19805902158843336

PM7_Chemical_Potential_ev -4.528

PM7_Electronigativity_ev 4.528

PM7_Back_Donation_Energy_ev -1.26225

PM7_Electrophilicity_ev 2.030380669439493

OPENEYE_Name [(3~{S},7~{R},8~{S},9~{S},10~{S},13~{R},14~{S},17~{R})-17-[(1~{R})-1,5-dimethyl-4-methylene-hexyl]-10-formyl-3-hydroxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-7-yl] acetate

SMILES C1=C2CC(CCC2(C3CCC4(C(C3C1OC(=O)C)CCC4C(C)CCC(=C)C(C)C)C)C=O)O

Canonical_SMILES O=C[C@]12CC[C@@H](CC1=C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C)OC(=O)C)O

InChI 1/C30H46O4/c1-18(2)19(3)7-8-20(4)24-9-10-25-28-26(12-13-29(24,25)6)30(17-31)14-11-23(33)15-22(30)16-27(28)34-21(5)32/h16-18,20,23-28,33H,3,7-15H2,1-2,4-6H3

InChI_3D 1S/C30H46O4/c1-18(2)19(3)7-8-20(4)24-9-10-25-28-26(12-13-29(24,25)6)30(17-31)14-11-23(33)15-22(30)16-27(28)34-21(5)32/h16-18,20,23-28,33H,3,7-15H2,1-2,4-6H3/t20-,23+,24-,25+,26+,27+,28+,29-,30-/m1/s1

AuxInfo 1/0/N:24,25,3,26,22,23,27,28,10,8,11,9,13,12,7,1,4,29,5,30,6,2,19,18,16,15,14,17,21,20,31,32,33,34/E:(1,2)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s2;;;s8;;s11;s9;s1;s9;s8;s14s15s16;s10;s7s11;s2s4s12s15;s13s16s18;s6;s21;;;;s5;s27;s5s24s25;s18s26s28;d4;d6;s19;s6s14;s1;s3;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s30;s33;/rC:2.6037,-.4989,0;1.7371,0,0;4.9903,5.6263,0;.8686,.5076,0;4.0499,5.9662,0;5.8404,-.4628,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;3.4748,.0023,0;2.6012,1.5123,0;4.3477,1.5084,0;3.4759,1.0071,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;5.4973,-1.402,0;5.2163,2.0206,0;2.8896,6.7748,0;4.8584,7.1265,0;5.3388,4.437,0;3.2852,5.3217,0;3.9297,4.5571,0;3.874,6.9507,0;4.5742,3.7925,0;.8663,-.4924,0;6.8255,-.2903,0;-.5953,-1.6456,0;5.1986,.3041,0;2.6036,-.9989,0;5.3726,5.9485,0;5.0782,5.1341,0;.4362,.7586,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;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;3.1535,3.4072,0;3.796,3.4064,0;3.6452,-.4678,0;2.6027,1.0123,0;4.4764,1.0252,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;5.9669,-1.5736,0;5.3257,-1.8717,0;5.0276,-1.2304,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.9775,6.2826,0;2.8017,7.267,0;2.3974,6.6869,0;4.7705,7.6187,0;4.9464,6.6343,0;5.3506,7.2144,0;5.0166,4.8193,0;5.6611,4.0547,0;5.7211,4.7592,0;2.9029,4.9995,0;2.963,5.7041,0;4.312,4.8794,0;3.5474,4.2349,0;3.7861,7.4429,0;4.1919,3.4703,0;-1.0876,-1.7334,0;

Duplicates ChEBI187976

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187976.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187976.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187976.sdf

Formula	C₃₀H₄₆O₄
MW	470.69
InChIKey	IBIAIUYXFVWVBU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.77
logP	6.2754
PSA	63.6
MR	139.047
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.84915
PM7_Total_Energy_ev	-5488.24457
PM7_Electronic_Energy_ev	-57336.53697
PM7_Dipole_Debye	3.6661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.577
PM7_LUMO_Energy_ev	0.521
PM7_COSMO_Area_square_ang	493.21
PM7_COSMO_Volue_cubic_ang	631.48
PM7_Electron_Affinity_ev	-0.521
PM7_Ionization_Energy_ev	9.577
PM7_Energy_Gap_ev	10.098
PM7_Global_Hardness_ev	5.049
PM7_Global_Softness_ev	0.19805902158843336
PM7_Chemical_Potential_ev	-4.528
PM7_Electronigativity_ev	4.528
PM7_Back_Donation_Energy_ev	-1.26225
PM7_Electrophilicity_ev	2.030380669439493
OPENEYE_Name	[(3~{S},7~{R},8~{S},9~{S},10~{S},13~{R},14~{S},17~{R})-17-[(1~{R})-1,5-dimethyl-4-methylene-hexyl]-10-formyl-3-hydroxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-7-yl] acetate
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3C1OC(=O)C)CCC4C(C)CCC(=C)C(C)C)C)C=O)O
Canonical_SMILES	O=C[C@]12CC[C@@H](CC1=C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C)OC(=O)C)O
InChI	1/C30H46O4/c1-18(2)19(3)7-8-20(4)24-9-10-25-28-26(12-13-29(24,25)6)30(17-31)14-11-23(33)15-22(30)16-27(28)34-21(5)32/h16-18,20,23-28,33H,3,7-15H2,1-2,4-6H3
InChI_3D	1S/C30H46O4/c1-18(2)19(3)7-8-20(4)24-9-10-25-28-26(12-13-29(24,25)6)30(17-31)14-11-23(33)15-22(30)16-27(28)34-21(5)32/h16-18,20,23-28,33H,3,7-15H2,1-2,4-6H3/t20-,23+,24-,25+,26+,27+,28+,29-,30-/m1/s1
AuxInfo	1/0/N:24,25,3,26,22,23,27,28,10,8,11,9,13,12,7,1,4,29,5,30,6,2,19,18,16,15,14,17,21,20,31,32,33,34/E:(1,2)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s2;;;s8;;s11;s9;s1;s9;s8;s14s15s16;s10;s7s11;s2s4s12s15;s13s16s18;s6;s21;;;;s5;s27;s5s24s25;s18s26s28;d4;d6;s19;s6s14;s1;s3;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s30;s33;/rC:2.6037,-.4989,0;1.7371,0,0;4.9903,5.6263,0;.8686,.5076,0;4.0499,5.9662,0;5.8404,-.4628,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;3.4748,.0023,0;2.6012,1.5123,0;4.3477,1.5084,0;3.4759,1.0071,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;5.4973,-1.402,0;5.2163,2.0206,0;2.8896,6.7748,0;4.8584,7.1265,0;5.3388,4.437,0;3.2852,5.3217,0;3.9297,4.5571,0;3.874,6.9507,0;4.5742,3.7925,0;.8663,-.4924,0;6.8255,-.2903,0;-.5953,-1.6456,0;5.1986,.3041,0;2.6036,-.9989,0;5.3726,5.9485,0;5.0782,5.1341,0;.4362,.7586,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;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;3.1535,3.4072,0;3.796,3.4064,0;3.6452,-.4678,0;2.6027,1.0123,0;4.4764,1.0252,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;5.9669,-1.5736,0;5.3257,-1.8717,0;5.0276,-1.2304,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.9775,6.2826,0;2.8017,7.267,0;2.3974,6.6869,0;4.7705,7.6187,0;4.9464,6.6343,0;5.3506,7.2144,0;5.0166,4.8193,0;5.6611,4.0547,0;5.7211,4.7592,0;2.9029,4.9995,0;2.963,5.7041,0;4.312,4.8794,0;3.5474,4.2349,0;3.7861,7.4429,0;4.1919,3.4703,0;-1.0876,-1.7334,0;
Duplicates	ChEBI187976
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187976.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187976.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187976.sdf