CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14038 (11777)

Formula C₂₉H₅₀O

MW 414.71

InChIKey KZJWDPNRJALLNS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 8.15

logP 8.0248

PSA 20.23

MR 133.229

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.34638

PM7_Total_Energy_ev -4534.53262

PM7_Electronic_Energy_ev -48082.23371

PM7_Dipole_Debye 2.30056

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.236

PM7_LUMO_Energy_ev 1.273

PM7_COSMO_Area_square_ang 454.93

PM7_COSMO_Volue_cubic_ang 590.41

PM7_Electron_Affinity_ev -1.273

PM7_Ionization_Energy_ev 9.236

PM7_Energy_Gap_ev 10.509

PM7_Global_Hardness_ev 5.2545

PM7_Global_Softness_ev 0.1903130649919117

PM7_Chemical_Potential_ev -3.9815

PM7_Electronigativity_ev 3.9815

PM7_Back_Donation_Energy_ev -1.313625

PM7_Electrophilicity_ev 1.5084539204491387

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

SMILES C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C)CCC(CC)C(C)C)C)C)O

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

InChI 1/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3

InChI_3D 1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1

AuxInfo 1/0/N:20,22,23,21,18,19,24,25,26,1,3,7,5,8,6,9,10,4,28,27,29,2,15,11,14,13,12,16,17,30/E:(2,3)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s5;;s8;s6;s3;s6s11;s5s11;s7;s4s8;s2s9s12;s10s13s14;s16;s17;;;;;s20;;s25;s14s21s25;s22s23;s24s26s28;s15;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;/rC:2.6037,-.4989,0;1.7371,0,0;3.4748,.0023,0;.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;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;6.9882,7.1351,0;3.9297,4.5571,0;4.0499,5.9662,0;4.17,7.3753,0;6.2236,6.4906,0;5.3388,4.437,0;6.1034,5.0815,0;4.5742,3.7925,0;4.8145,6.6107,0;5.459,5.8461,0;-.5953,-1.6456,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;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;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;.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;6.6659,7.5174,0;7.3104,6.7528,0;7.3705,7.4573,0;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;4.3721,5.5839,0;3.7276,6.3485,0;3.6675,5.644,0;3.7877,7.0531,0;4.5523,7.6976,0;3.8477,7.7576,0;6.5458,6.1083,0;5.9013,6.8729,0;5.6611,4.0547,0;5.0166,4.8193,0;6.4257,4.6992,0;6.4857,5.4037,0;4.1919,3.4703,0;5.1968,6.933,0;5.0766,5.5239,0;-1.0876,-1.7334,0;

Duplicates DB14038

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14038.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14038.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14038.sdf

Formula	C₂₉H₅₀O
MW	414.71
InChIKey	KZJWDPNRJALLNS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	8.15
logP	8.0248
PSA	20.23
MR	133.229
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.34638
PM7_Total_Energy_ev	-4534.53262
PM7_Electronic_Energy_ev	-48082.23371
PM7_Dipole_Debye	2.30056
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.236
PM7_LUMO_Energy_ev	1.273
PM7_COSMO_Area_square_ang	454.93
PM7_COSMO_Volue_cubic_ang	590.41
PM7_Electron_Affinity_ev	-1.273
PM7_Ionization_Energy_ev	9.236
PM7_Energy_Gap_ev	10.509
PM7_Global_Hardness_ev	5.2545
PM7_Global_Softness_ev	0.1903130649919117
PM7_Chemical_Potential_ev	-3.9815
PM7_Electronigativity_ev	3.9815
PM7_Back_Donation_Energy_ev	-1.313625
PM7_Electrophilicity_ev	1.5084539204491387
OPENEYE_Name	(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(1~{R},4~{R})-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C)CCC(CC)C(C)C)C)C)O
Canonical_SMILES	CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C
InChI	1/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3
InChI_3D	1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1
AuxInfo	1/0/N:20,22,23,21,18,19,24,25,26,1,3,7,5,8,6,9,10,4,28,27,29,2,15,11,14,13,12,16,17,30/E:(2,3)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s5;;s8;s6;s3;s6s11;s5s11;s7;s4s8;s2s9s12;s10s13s14;s16;s17;;;;;s20;;s25;s14s21s25;s22s23;s24s26s28;s15;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;/rC:2.6037,-.4989,0;1.7371,0,0;3.4748,.0023,0;.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;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;6.9882,7.1351,0;3.9297,4.5571,0;4.0499,5.9662,0;4.17,7.3753,0;6.2236,6.4906,0;5.3388,4.437,0;6.1034,5.0815,0;4.5742,3.7925,0;4.8145,6.6107,0;5.459,5.8461,0;-.5953,-1.6456,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;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;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;.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;6.6659,7.5174,0;7.3104,6.7528,0;7.3705,7.4573,0;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;4.3721,5.5839,0;3.7276,6.3485,0;3.6675,5.644,0;3.7877,7.0531,0;4.5523,7.6976,0;3.8477,7.7576,0;6.5458,6.1083,0;5.9013,6.8729,0;5.6611,4.0547,0;5.0166,4.8193,0;6.4257,4.6992,0;6.4857,5.4037,0;4.1919,3.4703,0;5.1968,6.933,0;5.0766,5.5239,0;-1.0876,-1.7334,0;
Duplicates	DB14038
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14038.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14038.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14038.sdf