CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101604_s0_p0 (1706)

Formula C₂₇H₃₄N₂O

MW 402.58

InChIKey WBABSZHKMKONHN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.02

logP 4.9871

PSA 23.55

MR 126.758

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.23753

PM7_Total_Energy_ev -4442.00383

PM7_Electronic_Energy_ev -43780.69642

PM7_Dipole_Debye 2.19354

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.394

PM7_LUMO_Energy_ev 0.202

PM7_COSMO_Area_square_ang 421.74

PM7_COSMO_Volue_cubic_ang 537.45

PM7_Electron_Affinity_ev -0.202

PM7_Ionization_Energy_ev 8.394

PM7_Energy_Gap_ev 8.596

PM7_Global_Hardness_ev 4.298

PM7_Global_Softness_ev 0.23266635644485809

PM7_Chemical_Potential_ev -4.096

PM7_Electronigativity_ev 4.096

PM7_Back_Donation_Energy_ev -1.0745

PM7_Electrophilicity_ev 1.951746859004188

OPENEYE_Name (2~{R},3~{R})-~{N}-methyl-2,3-diphenyl-~{N}-[(1~{S},2~{S})-2-pyrrolidin-1-ylcyclohexyl]cyclopropanecarboxamide

SMILES c1ccc(cc1)C2C(C2C(=O)N(C3CCCCC3N4CCCC4)C)c5ccccc5

Canonical_SMILES O=C([C@@H]1[C@@H]([C@H]1c1ccccc1)c1ccccc1)N([C@H]1CCCC[C@@H]1N1CCCC1)C

InChI 1/C27H34N2O/c1-28(22-16-8-9-17-23(22)29-18-10-11-19-29)27(30)26-24(20-12-4-2-5-13-20)25(26)21-14-6-3-7-15-21/h2-7,12-15,22-26H,8-11,16-19H2,1H3

InChI_3D 1S/C27H34N2O/c1-28(22-16-8-9-17-23(22)29-18-10-11-19-29)27(30)26-24(20-12-4-2-5-13-20)25(26)21-14-6-3-7-15-21/h2-7,12-15,22-26H,8-11,16-19H2,1H3/t22-,23-,24+,25+/m0/s1

AuxInfo 1/0/N:27,1,2,3,4,5,6,15,14,16,17,7,8,9,10,19,18,20,21,11,12,26,25,22,23,24,13,29,28,30/E:(2,3)(4,5,6,7)(10,11)(12,13,14,15)(18,19)(20,21)(24,25)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;;s16;s14;s15;s16;s17;s11;s12s22;s13s22s23;s18;s19s25;;s20s21s25;s13s26s27;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s27;s27;/rC:1.1515,11.0062,0;-4.833,7.012,0;1.7947,10.2404,0;.1658,10.8378,0;-4.4904,7.9515,0;-4.1951,6.2418,0;1.4486,9.2967,0;-.1803,9.894,0;-3.4999,8.1226,0;-3.2045,6.4129,0;.4594,9.1187,0;-2.8519,7.3542,0;-.1475,5.9417,0;2.1289,3.8853,0;1.79,4.8261,0;;1.0015,0,0;1.488,3.1176,0;.8002,5.0011,0;-.3065,.9518,0;1.3133,.9518,0;-.1431,7.4757,0;-1.1274,7.6521,0;-.7884,6.7093,0;.4981,3.2926,0;.1492,4.2352,0;-1.477,4.8315,0;.5008,1.5426,0;-.4918,5.0028,0;.8378,6.113,0;1.3236,11.4756,0;-5.3257,6.9269,0;2.2872,10.3268,0;-.1542,11.222,0;-4.811,8.3352,0;-4.3684,5.7728,0;1.7702,8.9139,0;-.6732,9.8098,0;-3.3286,8.5924,0;-2.8856,6.0278,0;2.4505,3.5024,0;2.5623,4.1347,0;2.2826,4.9118,0;1.7907,5.3261,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.3172,2.6477,0;1.9214,2.8683,0;.9723,5.4705,0;.3682,5.253,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.2894,7.2248,0;-1.1259,8.1521,0;-1.2222,6.4606,0;.006,3.2041,0;-.2834,3.9846,0;-1.3913,4.3389,0;-1.5626,5.3242,0;-1.9696,4.7459,0;

Duplicates CHEMBL101604_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101604_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101604_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101604_s0_p0.sdf

Formula	C₂₇H₃₄N₂O
MW	402.58
InChIKey	WBABSZHKMKONHN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.02
logP	4.9871
PSA	23.55
MR	126.758
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.23753
PM7_Total_Energy_ev	-4442.00383
PM7_Electronic_Energy_ev	-43780.69642
PM7_Dipole_Debye	2.19354
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.394
PM7_LUMO_Energy_ev	0.202
PM7_COSMO_Area_square_ang	421.74
PM7_COSMO_Volue_cubic_ang	537.45
PM7_Electron_Affinity_ev	-0.202
PM7_Ionization_Energy_ev	8.394
PM7_Energy_Gap_ev	8.596
PM7_Global_Hardness_ev	4.298
PM7_Global_Softness_ev	0.23266635644485809
PM7_Chemical_Potential_ev	-4.096
PM7_Electronigativity_ev	4.096
PM7_Back_Donation_Energy_ev	-1.0745
PM7_Electrophilicity_ev	1.951746859004188
OPENEYE_Name	(2~{R},3~{R})-~{N}-methyl-2,3-diphenyl-~{N}-[(1~{S},2~{S})-2-pyrrolidin-1-ylcyclohexyl]cyclopropanecarboxamide
SMILES	c1ccc(cc1)C2C(C2C(=O)N(C3CCCCC3N4CCCC4)C)c5ccccc5
Canonical_SMILES	O=C([C@@H]1[C@@H]([C@H]1c1ccccc1)c1ccccc1)N([C@H]1CCCC[C@@H]1N1CCCC1)C
InChI	1/C27H34N2O/c1-28(22-16-8-9-17-23(22)29-18-10-11-19-29)27(30)26-24(20-12-4-2-5-13-20)25(26)21-14-6-3-7-15-21/h2-7,12-15,22-26H,8-11,16-19H2,1H3
InChI_3D	1S/C27H34N2O/c1-28(22-16-8-9-17-23(22)29-18-10-11-19-29)27(30)26-24(20-12-4-2-5-13-20)25(26)21-14-6-3-7-15-21/h2-7,12-15,22-26H,8-11,16-19H2,1H3/t22-,23-,24+,25+/m0/s1
AuxInfo	1/0/N:27,1,2,3,4,5,6,15,14,16,17,7,8,9,10,19,18,20,21,11,12,26,25,22,23,24,13,29,28,30/E:(2,3)(4,5,6,7)(10,11)(12,13,14,15)(18,19)(20,21)(24,25)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;;s16;s14;s15;s16;s17;s11;s12s22;s13s22s23;s18;s19s25;;s20s21s25;s13s26s27;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s27;s27;/rC:1.1515,11.0062,0;-4.833,7.012,0;1.7947,10.2404,0;.1658,10.8378,0;-4.4904,7.9515,0;-4.1951,6.2418,0;1.4486,9.2967,0;-.1803,9.894,0;-3.4999,8.1226,0;-3.2045,6.4129,0;.4594,9.1187,0;-2.8519,7.3542,0;-.1475,5.9417,0;2.1289,3.8853,0;1.79,4.8261,0;;1.0015,0,0;1.488,3.1176,0;.8002,5.0011,0;-.3065,.9518,0;1.3133,.9518,0;-.1431,7.4757,0;-1.1274,7.6521,0;-.7884,6.7093,0;.4981,3.2926,0;.1492,4.2352,0;-1.477,4.8315,0;.5008,1.5426,0;-.4918,5.0028,0;.8378,6.113,0;1.3236,11.4756,0;-5.3257,6.9269,0;2.2872,10.3268,0;-.1542,11.222,0;-4.811,8.3352,0;-4.3684,5.7728,0;1.7702,8.9139,0;-.6732,9.8098,0;-3.3286,8.5924,0;-2.8856,6.0278,0;2.4505,3.5024,0;2.5623,4.1347,0;2.2826,4.9118,0;1.7907,5.3261,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.3172,2.6477,0;1.9214,2.8683,0;.9723,5.4705,0;.3682,5.253,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.2894,7.2248,0;-1.1259,8.1521,0;-1.2222,6.4606,0;.006,3.2041,0;-.2834,3.9846,0;-1.3913,4.3389,0;-1.5626,5.3242,0;-1.9696,4.7459,0;
Duplicates	CHEMBL101604_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101604_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101604_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101604_s0_p0.sdf