CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01889 (2127)

Formula C₁₉H₃₀O

MW 274.45

InChIKey KRVXMNNRSSQZJP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 7

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 0

XLogP3 0

XLogP 4.51

logP 4.5561

PSA 20.23

MR 85.1588

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.39806

PM7_Total_Energy_ev -3034.81041

PM7_Electronic_Energy_ev -26560.118

PM7_Dipole_Debye 2.07805

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.503

PM7_LUMO_Energy_ev 1.22

PM7_COSMO_Area_square_ang 295.08

PM7_COSMO_Volue_cubic_ang 370.96

PM7_Electron_Affinity_ev -1.22

PM7_Ionization_Energy_ev 9.503

PM7_Energy_Gap_ev 10.723

PM7_Global_Hardness_ev 5.3615

PM7_Global_Softness_ev 0.18651496782616805

PM7_Chemical_Potential_ev -4.1415

PM7_Electronigativity_ev 4.1415

PM7_Back_Donation_Energy_ev -1.340375

PM7_Electrophilicity_ev 1.5995544390562342

OPENEYE_Name (3~{R},5~{S},8~{R},9~{S},10~{S},13~{R},14~{S})-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol

SMILES C1=CC2(CCC3C(C2C1)CCC4C3(CCC(C4)O)C)C

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

InChI 1/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13-17,20H,4-8,10-12H2,1-2H3

InChI_3D 1S/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13-17,20H,4-8,10-12H2,1-2H3/t13-,14+,15-,16-,17-,18-,19-/m0/s1

AuxInfo 1/0/N:18,19,1,3,4,5,7,6,2,8,9,10,12,15,13,11,14,16,17,20/rA:50cCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;;s6;s7;;s3;s4s10;s5s11;s6s13;s7s10;s2s8s11;s9s12s14;s16;s17;s15;s1;s2;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;/rC:6.0928,2.5162,0;5.2187,3.0279,0;6.0915,1.5061,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;4.3477,1.5084,0;1.7371,0,0;3.4759,1.0071,0;2.6012,1.5123,0;;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;.8686,.5076,0;-.5953,-1.6456,0;6.5267,2.7646,0;5.2186,3.5279,0;6.5915,1.5054,0;6.0908,1.0061,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;4.4764,1.0252,0;2.1698,.2505,0;3.4764,1.5071,0;2.6027,1.0123,0;-.4925,.0863,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;-1.0876,-1.7334,0;

Duplicates DB01889

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01889.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01889.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01889.sdf

Formula	C₁₉H₃₀O
MW	274.45
InChIKey	KRVXMNNRSSQZJP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	7
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	0
XLogP3	0
XLogP	4.51
logP	4.5561
PSA	20.23
MR	85.1588
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.39806
PM7_Total_Energy_ev	-3034.81041
PM7_Electronic_Energy_ev	-26560.118
PM7_Dipole_Debye	2.07805
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.503
PM7_LUMO_Energy_ev	1.22
PM7_COSMO_Area_square_ang	295.08
PM7_COSMO_Volue_cubic_ang	370.96
PM7_Electron_Affinity_ev	-1.22
PM7_Ionization_Energy_ev	9.503
PM7_Energy_Gap_ev	10.723
PM7_Global_Hardness_ev	5.3615
PM7_Global_Softness_ev	0.18651496782616805
PM7_Chemical_Potential_ev	-4.1415
PM7_Electronigativity_ev	4.1415
PM7_Back_Donation_Energy_ev	-1.340375
PM7_Electrophilicity_ev	1.5995544390562342
OPENEYE_Name	(3~{R},5~{S},8~{R},9~{S},10~{S},13~{R},14~{S})-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol
SMILES	C1=CC2(CCC3C(C2C1)CCC4C3(CCC(C4)O)C)C
Canonical_SMILES	O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC=C2)C)C
InChI	1/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13-17,20H,4-8,10-12H2,1-2H3
InChI_3D	1S/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13-17,20H,4-8,10-12H2,1-2H3/t13-,14+,15-,16-,17-,18-,19-/m0/s1
AuxInfo	1/0/N:18,19,1,3,4,5,7,6,2,8,9,10,12,15,13,11,14,16,17,20/rA:50cCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;;s6;s7;;s3;s4s10;s5s11;s6s13;s7s10;s2s8s11;s9s12s14;s16;s17;s15;s1;s2;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;/rC:6.0928,2.5162,0;5.2187,3.0279,0;6.0915,1.5061,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;4.3477,1.5084,0;1.7371,0,0;3.4759,1.0071,0;2.6012,1.5123,0;;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;.8686,.5076,0;-.5953,-1.6456,0;6.5267,2.7646,0;5.2186,3.5279,0;6.5915,1.5054,0;6.0908,1.0061,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;4.4764,1.0252,0;2.1698,.2505,0;3.4764,1.5071,0;2.6027,1.0123,0;-.4925,.0863,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;-1.0876,-1.7334,0;
Duplicates	DB01889
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01889.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01889.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01889.sdf