CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14045 (11780)

Formula C₂₇H₄₅Cl

MW 405.11

InChIKey OTVRYZXVVMZHHW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 8

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 1

XLogP3 0

XLogP 8.91

logP 8.6352

PSA 0

MR 127.249

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.37432

PM7_Total_Energy_ev -4193.15431

PM7_Electronic_Energy_ev -42793.03086

PM7_Dipole_Debye 3.29407

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.432

PM7_LUMO_Energy_ev 0.953

PM7_COSMO_Area_square_ang 442.65

PM7_COSMO_Volue_cubic_ang 561.02

PM7_Electron_Affinity_ev -0.953

PM7_Ionization_Energy_ev 9.432

PM7_Energy_Gap_ev 10.385

PM7_Global_Hardness_ev 5.1925

PM7_Global_Softness_ev 0.19258545979778527

PM7_Chemical_Potential_ev -4.2395

PM7_Electronigativity_ev 4.2395

PM7_Back_Donation_Energy_ev -1.298125

PM7_Electrophilicity_ev 1.7307039239287434

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

SMILES C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C)CCCC(C)C)C)C)Cl

Canonical_SMILES CC(CCC[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)Cl)C)C

InChI 1/C27H45Cl/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3

InChI_3D 1S/C27H45Cl/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1

AuxInfo 1/0/N:21,22,20,18,19,23,25,24,1,3,7,5,8,6,9,10,4,27,26,2,15,11,14,13,12,16,17,28/E:(1,2)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s5;;s8;s6;s3;s6s11;s5s11;s7;s4s8;s2s9s12;s10s13s14;s16;s17;;;;;s23;s23;s14s20s24;s21s22s25;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;s24;s24;s25;s25;s26;s27;/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;3.9297,4.5571,0;5.5791,7.2552,0;4.17,7.3753,0;6.1034,5.0815,0;5.3388,4.437,0;5.459,5.8461,0;4.5742,3.7925,0;4.8145,6.6107,0;-.3402,-.9404,0;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;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;5.9013,6.8729,0;5.2568,7.6375,0;5.9614,7.5775,0;4.5523,7.6976,0;3.7877,7.0531,0;3.8477,7.7576,0;6.4257,4.6992,0;6.4857,5.4037,0;5.6611,4.0547,0;5.0166,4.8193,0;5.8413,6.1683,0;5.0766,5.5239,0;4.1919,3.4703,0;4.4322,6.2885,0;

Duplicates DB14045

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14045.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14045.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14045.sdf

Formula	C₂₇H₄₅Cl
MW	405.11
InChIKey	OTVRYZXVVMZHHW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	8
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	1
XLogP3	0
XLogP	8.91
logP	8.6352
PSA	0
MR	127.249
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.37432
PM7_Total_Energy_ev	-4193.15431
PM7_Electronic_Energy_ev	-42793.03086
PM7_Dipole_Debye	3.29407
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.432
PM7_LUMO_Energy_ev	0.953
PM7_COSMO_Area_square_ang	442.65
PM7_COSMO_Volue_cubic_ang	561.02
PM7_Electron_Affinity_ev	-0.953
PM7_Ionization_Energy_ev	9.432
PM7_Energy_Gap_ev	10.385
PM7_Global_Hardness_ev	5.1925
PM7_Global_Softness_ev	0.19258545979778527
PM7_Chemical_Potential_ev	-4.2395
PM7_Electronigativity_ev	4.2395
PM7_Back_Donation_Energy_ev	-1.298125
PM7_Electrophilicity_ev	1.7307039239287434
OPENEYE_Name	(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-3-chloro-17-[(1~{R})-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C)CCCC(C)C)C)C)Cl
Canonical_SMILES	CC(CCC[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)Cl)C)C
InChI	1/C27H45Cl/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3
InChI_3D	1S/C27H45Cl/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
AuxInfo	1/0/N:21,22,20,18,19,23,25,24,1,3,7,5,8,6,9,10,4,27,26,2,15,11,14,13,12,16,17,28/E:(1,2)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s5;;s8;s6;s3;s6s11;s5s11;s7;s4s8;s2s9s12;s10s13s14;s16;s17;;;;;s23;s23;s14s20s24;s21s22s25;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;s24;s24;s25;s25;s26;s27;/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;3.9297,4.5571,0;5.5791,7.2552,0;4.17,7.3753,0;6.1034,5.0815,0;5.3388,4.437,0;5.459,5.8461,0;4.5742,3.7925,0;4.8145,6.6107,0;-.3402,-.9404,0;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;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;5.9013,6.8729,0;5.2568,7.6375,0;5.9614,7.5775,0;4.5523,7.6976,0;3.7877,7.0531,0;3.8477,7.7576,0;6.4257,4.6992,0;6.4857,5.4037,0;5.6611,4.0547,0;5.0166,4.8193,0;5.8413,6.1683,0;5.0766,5.5239,0;4.1919,3.4703,0;4.4322,6.2885,0;
Duplicates	DB14045
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14045.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14045.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14045.sdf