CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100402 (425)

Formula C₂₉H₂₉N₃O₂

MW 451.57

InChIKey GBBYWKUYFILFHT-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.88

logP 6.5598

PSA 75.43

MR 140.764

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.4752

PM7_Total_Energy_ev -5102.6834

PM7_Electronic_Energy_ev -47033.50581

PM7_Dipole_Debye 8.01758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.729

PM7_LUMO_Energy_ev -0.38

PM7_COSMO_Area_square_ang 459.63

PM7_COSMO_Volue_cubic_ang 551.59

PM7_Electron_Affinity_ev 0.38

PM7_Ionization_Energy_ev 8.729

PM7_Energy_Gap_ev 8.349

PM7_Global_Hardness_ev 4.1745

PM7_Global_Softness_ev 0.23954964666427117

PM7_Chemical_Potential_ev -4.5545

PM7_Electronigativity_ev 4.5545

PM7_Back_Donation_Energy_ev -1.043625

PM7_Electrophilicity_ev 2.4845454844891606

OPENEYE_Name 4-amino-~{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(cc5)N

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

InChI 1/C29H29N3O2/c30-24-12-8-21(9-13-24)27(33)31-25-14-10-22(11-15-25)28(34)32-19-18-29(16-4-1-5-17-29)20-23-6-2-3-7-26(23)32/h2-4,6-16H,1,5,17-20,30H2,(H,31,33)/f/h31H

InChI_3D 1S/C29H29N3O2/c30-24-12-8-21(9-13-24)27(33)31-25-14-10-22(11-15-25)28(34)32-19-18-29(16-4-1-5-17-29)20-23-6-2-3-7-26(23)32/h2-4,6-16H,1,5,17-20,30H2,(H,31,33)/t29-/m1/s1

AuxInfo 1/1/N:24,1,2,19,25,7,8,5,6,3,4,11,12,9,10,20,26,27,28,23,14,13,15,17,18,16,22,21,29,31,32,30,34,33/E:(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s2;d3;s4;d5;s6;s3d4;s5d6;d7;d8s15;s11d12;s9d10;;d19;s13;s14;s15;s19;s24;s25;;s27;s20s23s26s27;s16s21s28;s17;s18s22;d21;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s31;s31;s32;/rC:.3463,-5.1971,0;-.3868,-4.5169,0;-.8675,.4975,0;.8675,.4975,0;-1.7335,5.0079,0;.0015,5.0079,0;1.3018,-4.9023,0;-.1643,-3.542,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7335,6.0131,0;.0015,6.0131,0;;-.866,4.5104,0;1.5243,-3.9274,0;.7913,-3.2472,0;-.866,6.5208,0;0,2.0104,0;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;.866,-2.25,0;-.866,7.5208,0;0,3.0104,0;-.866,-2.25,0;-1.7321,3.0104,0;.235,-5.6845,0;-.8646,-4.6643,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1662,4.7573,0;.4341,4.7573,0;1.6684,-5.2424,0;-.5308,-3.2019,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1673,6.2618,0;.4352,6.2618,0;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;-1.299,7.7708,0;-.433,7.7708,0;.433,3.2604,0;

Duplicates CHEMBL100402

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100402.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100402.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100402.sdf

Formula	C₂₉H₂₉N₃O₂
MW	451.57
InChIKey	GBBYWKUYFILFHT-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.88
logP	6.5598
PSA	75.43
MR	140.764
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.4752
PM7_Total_Energy_ev	-5102.6834
PM7_Electronic_Energy_ev	-47033.50581
PM7_Dipole_Debye	8.01758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.729
PM7_LUMO_Energy_ev	-0.38
PM7_COSMO_Area_square_ang	459.63
PM7_COSMO_Volue_cubic_ang	551.59
PM7_Electron_Affinity_ev	0.38
PM7_Ionization_Energy_ev	8.729
PM7_Energy_Gap_ev	8.349
PM7_Global_Hardness_ev	4.1745
PM7_Global_Softness_ev	0.23954964666427117
PM7_Chemical_Potential_ev	-4.5545
PM7_Electronigativity_ev	4.5545
PM7_Back_Donation_Energy_ev	-1.043625
PM7_Electrophilicity_ev	2.4845454844891606
OPENEYE_Name	4-amino-~{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(cc5)N
Canonical_SMILES	Nc1ccc(cc1)C(=O)Nc1ccc(cc1)C(=O)N1CC[C@]2(Cc3c1cccc3)CCCC=C2
InChI	1/C29H29N3O2/c30-24-12-8-21(9-13-24)27(33)31-25-14-10-22(11-15-25)28(34)32-19-18-29(16-4-1-5-17-29)20-23-6-2-3-7-26(23)32/h2-4,6-16H,1,5,17-20,30H2,(H,31,33)/f/h31H
InChI_3D	1S/C29H29N3O2/c30-24-12-8-21(9-13-24)27(33)31-25-14-10-22(11-15-25)28(34)32-19-18-29(16-4-1-5-17-29)20-23-6-2-3-7-26(23)32/h2-4,6-16H,1,5,17-20,30H2,(H,31,33)/t29-/m1/s1
AuxInfo	1/1/N:24,1,2,19,25,7,8,5,6,3,4,11,12,9,10,20,26,27,28,23,14,13,15,17,18,16,22,21,29,31,32,30,34,33/E:(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s2;d3;s4;d5;s6;s3d4;s5d6;d7;d8s15;s11d12;s9d10;;d19;s13;s14;s15;s19;s24;s25;;s27;s20s23s26s27;s16s21s28;s17;s18s22;d21;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s31;s31;s32;/rC:.3463,-5.1971,0;-.3868,-4.5169,0;-.8675,.4975,0;.8675,.4975,0;-1.7335,5.0079,0;.0015,5.0079,0;1.3018,-4.9023,0;-.1643,-3.542,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7335,6.0131,0;.0015,6.0131,0;;-.866,4.5104,0;1.5243,-3.9274,0;.7913,-3.2472,0;-.866,6.5208,0;0,2.0104,0;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;.866,-2.25,0;-.866,7.5208,0;0,3.0104,0;-.866,-2.25,0;-1.7321,3.0104,0;.235,-5.6845,0;-.8646,-4.6643,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1662,4.7573,0;.4341,4.7573,0;1.6684,-5.2424,0;-.5308,-3.2019,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1673,6.2618,0;.4352,6.2618,0;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;-1.299,7.7708,0;-.433,7.7708,0;.433,3.2604,0;
Duplicates	CHEMBL100402
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100402.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100402.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100402.sdf