CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100069 (72)

Formula C₃₁H₃₂N₂O₄

MW 496.6

InChIKey JWOGKNZMXNLJDJ-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.58

logP 6.4136

PSA 67.87

MR 149.344

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.01941

PM7_Total_Energy_ev -5792.30523

PM7_Electronic_Energy_ev -54546.56914

PM7_Dipole_Debye 6.22049

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.782

PM7_LUMO_Energy_ev -0.574

PM7_COSMO_Area_square_ang 502.79

PM7_COSMO_Volue_cubic_ang 600.53

PM7_Electron_Affinity_ev 0.574

PM7_Ionization_Energy_ev 8.782

PM7_Energy_Gap_ev 8.208

PM7_Global_Hardness_ev 4.104

PM7_Global_Softness_ev 0.24366471734892786

PM7_Chemical_Potential_ev -4.678

PM7_Electronigativity_ev 4.678

PM7_Back_Donation_Energy_ev -1.026

PM7_Electrophilicity_ev 2.6661408382066276

OPENEYE_Name 3,4-dimethoxy-~{N}-[4-[(4~{R})-spiro[3,5-dihydro-2~{H}-1-benzazepine-4,3'-cyclohexene]-1-carbonyl]phenyl]benzamide

SMILES c1ccc2c(c1)CC3(C=CCCC3)CCN2C(=O)c4ccc(cc4)NC(=O)c5ccc(c(c5)OC)OC

Canonical_SMILES COc1ccc(cc1OC)C(=O)Nc1ccc(cc1)C(=O)N1CC[C@]2(Cc3c1cccc3)CCCC=C2

InChI 1/C31H32N2O4/c1-36-27-15-12-23(20-28(27)37-2)29(34)32-25-13-10-22(11-14-25)30(35)33-19-18-31(16-6-3-7-17-31)21-24-8-4-5-9-26(24)33/h4-6,8-16,20H,3,7,17-19,21H2,1-2H3,(H,32,34)/f/h32H

InChI_3D 1S/C31H32N2O4/c1-36-27-15-12-23(20-28(27)37-2)29(34)32-25-13-10-22(11-14-25)30(35)33-19-18-31(16-6-3-7-17-31)21-24-8-4-5-9-26(24)33/h4-6,8-16,20H,3,7,17-19,21H2,1-2H3,(H,32,34)/t31-/m1/s1

AuxInfo 1/1/N:30,31,24,1,2,19,25,6,7,3,4,5,8,9,10,20,26,27,28,11,23,12,13,14,16,15,17,18,22,21,29,33,32,35,34,36,37/E:(10,11)(13,14)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s2;d3;s4;d5;;s3d4;s5d11;d6;d7s14;s8d9;s10;s11d17;;d19;s12;s13;s14;s19;s24;s25;;s27;s20s23s26s27;;;s15s21s28;s16s22;d21;d22;s17s30;s18s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s30;s30;s30;s31;s31;s31;s33;/rC:.3463,-5.1971,0;-.3868,-4.5169,0;-.8675,.4975,0;.8675,.4975,0;-1.7314,5.0117,0;1.3018,-4.9023,0;-.1643,-3.542,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7357,6.0117,0;.0038,5.0143,0;;-.866,4.5104,0;1.5243,-3.9274,0;.7913,-3.2472,0;0,2.0104,0;-.8659,6.5156,0;.0082,6.0194,0;4.4443,-3.888,0;3.4471,-3.8133,0;0,-1.75,0;-.866,3.5104,0;2.5132,-3.7783,0;5.0076,-3.0618,0;4.5737,-2.1608,0;3.5765,-2.0861,0;2.6478,-1.9814,0;1.6923,-1.6867,0;3.0132,-2.9123,0;-1.7385,8.0117,0;1.7403,6.0219,0;.866,-2.25,0;0,3.0104,0;-.866,-2.25,0;-1.7321,3.0104,0;-.8703,7.5155,0;.8735,6.5207,0;.235,-5.6845,0;-.8646,-4.6643,0;-1.3001,.2469,0;1.3001,.2469,0;-2.164,4.761,0;1.6684,-5.2424,0;-.5308,-3.2019,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1694,6.2604,0;.4364,4.7636,0;4.6612,-4.3385,0;3.1654,-4.2264,0;2.4758,-4.2769,0;2.991,-3.9257,0;5.3655,-3.4109,0;5.4136,-2.7699,0;5.055,-2.0254,0;4.5239,-1.6633,0;3.6999,-1.6015,0;3.1207,-1.8804,0;3.1423,-1.9069,0;2.6852,-1.4828,0;1.9423,-1.2537,0;1.3257,-1.3466,0;-1.9866,7.5776,0;-2.1726,8.2598,0;-1.4904,8.4458,0;1.4909,5.5885,0;1.9897,6.4553,0;2.1737,5.7725,0;.433,3.2604,0;

Duplicates CHEMBL100069

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100069.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100069.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100069.sdf

Formula	C₃₁H₃₂N₂O₄
MW	496.6
InChIKey	JWOGKNZMXNLJDJ-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.58
logP	6.4136
PSA	67.87
MR	149.344
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.01941
PM7_Total_Energy_ev	-5792.30523
PM7_Electronic_Energy_ev	-54546.56914
PM7_Dipole_Debye	6.22049
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.782
PM7_LUMO_Energy_ev	-0.574
PM7_COSMO_Area_square_ang	502.79
PM7_COSMO_Volue_cubic_ang	600.53
PM7_Electron_Affinity_ev	0.574
PM7_Ionization_Energy_ev	8.782
PM7_Energy_Gap_ev	8.208
PM7_Global_Hardness_ev	4.104
PM7_Global_Softness_ev	0.24366471734892786
PM7_Chemical_Potential_ev	-4.678
PM7_Electronigativity_ev	4.678
PM7_Back_Donation_Energy_ev	-1.026
PM7_Electrophilicity_ev	2.6661408382066276
OPENEYE_Name	3,4-dimethoxy-~{N}-[4-[(4~{R})-spiro[3,5-dihydro-2~{H}-1-benzazepine-4,3'-cyclohexene]-1-carbonyl]phenyl]benzamide
SMILES	c1ccc2c(c1)CC3(C=CCCC3)CCN2C(=O)c4ccc(cc4)NC(=O)c5ccc(c(c5)OC)OC
Canonical_SMILES	COc1ccc(cc1OC)C(=O)Nc1ccc(cc1)C(=O)N1CC[C@]2(Cc3c1cccc3)CCCC=C2
InChI	1/C31H32N2O4/c1-36-27-15-12-23(20-28(27)37-2)29(34)32-25-13-10-22(11-14-25)30(35)33-19-18-31(16-6-3-7-17-31)21-24-8-4-5-9-26(24)33/h4-6,8-16,20H,3,7,17-19,21H2,1-2H3,(H,32,34)/f/h32H
InChI_3D	1S/C31H32N2O4/c1-36-27-15-12-23(20-28(27)37-2)29(34)32-25-13-10-22(11-14-25)30(35)33-19-18-31(16-6-3-7-17-31)21-24-8-4-5-9-26(24)33/h4-6,8-16,20H,3,7,17-19,21H2,1-2H3,(H,32,34)/t31-/m1/s1
AuxInfo	1/1/N:30,31,24,1,2,19,25,6,7,3,4,5,8,9,10,20,26,27,28,11,23,12,13,14,16,15,17,18,22,21,29,33,32,35,34,36,37/E:(10,11)(13,14)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s2;d3;s4;d5;;s3d4;s5d11;d6;d7s14;s8d9;s10;s11d17;;d19;s12;s13;s14;s19;s24;s25;;s27;s20s23s26s27;;;s15s21s28;s16s22;d21;d22;s17s30;s18s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s30;s30;s30;s31;s31;s31;s33;/rC:.3463,-5.1971,0;-.3868,-4.5169,0;-.8675,.4975,0;.8675,.4975,0;-1.7314,5.0117,0;1.3018,-4.9023,0;-.1643,-3.542,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7357,6.0117,0;.0038,5.0143,0;;-.866,4.5104,0;1.5243,-3.9274,0;.7913,-3.2472,0;0,2.0104,0;-.8659,6.5156,0;.0082,6.0194,0;4.4443,-3.888,0;3.4471,-3.8133,0;0,-1.75,0;-.866,3.5104,0;2.5132,-3.7783,0;5.0076,-3.0618,0;4.5737,-2.1608,0;3.5765,-2.0861,0;2.6478,-1.9814,0;1.6923,-1.6867,0;3.0132,-2.9123,0;-1.7385,8.0117,0;1.7403,6.0219,0;.866,-2.25,0;0,3.0104,0;-.866,-2.25,0;-1.7321,3.0104,0;-.8703,7.5155,0;.8735,6.5207,0;.235,-5.6845,0;-.8646,-4.6643,0;-1.3001,.2469,0;1.3001,.2469,0;-2.164,4.761,0;1.6684,-5.2424,0;-.5308,-3.2019,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1694,6.2604,0;.4364,4.7636,0;4.6612,-4.3385,0;3.1654,-4.2264,0;2.4758,-4.2769,0;2.991,-3.9257,0;5.3655,-3.4109,0;5.4136,-2.7699,0;5.055,-2.0254,0;4.5239,-1.6633,0;3.6999,-1.6015,0;3.1207,-1.8804,0;3.1423,-1.9069,0;2.6852,-1.4828,0;1.9423,-1.2537,0;1.3257,-1.3466,0;-1.9866,7.5776,0;-2.1726,8.2598,0;-1.4904,8.4458,0;1.4909,5.5885,0;1.9897,6.4553,0;2.1737,5.7725,0;.433,3.2604,0;
Duplicates	CHEMBL100069
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100069.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100069.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100069.sdf