CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192496_p0 (2534880)

Formula C₃₄H₃₆N₄O₂

MW 532.68

InChIKey MDAVRHDWJMTMLJ-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.4

logP 6.6175

PSA 55.89

MR 170.102

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.12446

PM7_Total_Energy_ev -5996.42819

PM7_Electronic_Energy_ev -61138.70523

PM7_Dipole_Debye 8.68428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.624

PM7_LUMO_Energy_ev -0.742

PM7_COSMO_Area_square_ang 542.84

PM7_COSMO_Volue_cubic_ang 682.63

PM7_Electron_Affinity_ev 0.742

PM7_Ionization_Energy_ev 7.624

PM7_Energy_Gap_ev 6.882

PM7_Global_Hardness_ev 3.441

PM7_Global_Softness_ev 0.2906131938390003

PM7_Chemical_Potential_ev -4.183

PM7_Electronigativity_ev 4.183

PM7_Back_Donation_Energy_ev -0.86025

PM7_Electrophilicity_ev 2.542500581226388

OPENEYE_Name ~{N}-[4-[1-[3-(dimethylamino)propyl]-3,4-dihydro-2~{H}-1,5-benzodiazepine-5-carbonyl]phenyl]-2-phenyl-benzamide

SMILES c1ccc(cc1)c2ccccc2C(=O)Nc3ccc(cc3)C(=O)N4c5ccccc5N(CCC4)CCCN(C)C

Canonical_SMILES CN(CCCN1CCCN(c2c1cccc2)C(=O)c1ccc(cc1)NC(=O)c1ccccc1c1ccccc1)C

InChI 1/C34H36N4O2/c1-36(2)22-10-23-37-24-11-25-38(32-17-9-8-16-31(32)37)34(40)27-18-20-28(21-19-27)35-33(39)30-15-7-6-14-29(30)26-12-4-3-5-13-26/h3-9,12-21H,10-11,22-25H2,1-2H3,(H,35,39)/f/h35H

InChI_3D 1S/C34H36N4O2/c1-36(2)22-10-23-37-24-11-25-38(32-17-9-8-16-31(32)37)34(40)27-18-20-28(21-19-27)35-33(39)30-15-7-6-14-29(30)26-12-4-3-5-13-26/h3-9,12-21H,10-11,22-25H2,1-2H3,(H,35,39)

AuxInfo 1/1/N:30,31,1,2,3,4,5,7,6,32,27,8,9,10,11,15,14,12,13,16,17,34,33,29,28,18,20,24,19,21,23,22,26,25,37,38,36,35,40,39/E:(1,2)(4,5)(12,13)(18,19)(20,21)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;s2;d3;s4;s5;;;s6;s7;d12;s13;d8s9;d10s18;s12d13;d11s19;d14;d15s22;s16d17;s20;s21;;s27;s27;;;;s32;s32;s22s25s28;s23s29s33;s24s26;s30s31s34;d25;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s27;s27;s28;s28;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s37;/rC:1.4669,-9.1043,0;.7348,-9.7856,0;1.2485,-8.1284,0;-3.8159,-8.3798,0;-4.0428,-7.4058,0;3.9567,-.5076,0;3.9596,.4979,0;-.2253,-9.488,0;.2884,-7.8308,0;-2.8607,-8.6758,0;-3.307,-6.7209,0;.5941,-4.277,0;-.588,-3.007,0;3.0837,-1.0052,0;3.0895,1.006,0;-.1417,-4.9619,0;-1.3238,-3.6919,0;-.4534,-8.5091,0;-2.1249,-7.9909,0;.3672,-3.3031,0;-2.3443,-7.01,0;2.2192,-.5026,0;2.222,.5029,0;-1.1044,-4.6728,0;1.6481,-2.1108,0;-1.6124,-6.3287,0;;.436,-.9143,0;.4384,.9159,0;3.2855,5.3315,0;1.5979,5.7213,0;1.8791,3.0905,0;1.654,2.1161,0;2.1041,4.0648,0;1.4241,-1.1362,0;1.429,1.1418,0;-1.8364,-5.3541,0;2.3292,5.0392,0;2.6042,-2.404,0;-.6563,-6.622,0;1.9444,-9.2523,0;.8461,-10.2731,0;1.616,-7.7894,0;-4.1819,-8.7204,0;-4.521,-7.2599,0;4.3887,-.7594,0;4.3936,.7462,0;-.5913,-9.8287,0;.1792,-7.3428,0;-2.7494,-9.1632,0;-3.4205,-6.234,0;1.0723,-4.423,0;-.6994,-2.5196,0;3.0816,-1.5052,0;3.0903,1.506,0;-.0283,-5.4489,0;-1.8014,-3.5439,0;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.0492,1.0264,0;.4381,1.4159,0;3.4317,4.8533,0;3.7637,5.4776,0;3.1394,5.8096,0;1.9389,6.0869,0;1.2569,5.3556,0;1.2323,6.0623,0;1.3919,3.203,0;2.3663,2.978,0;2.1412,2.0036,0;1.1669,2.2287,0;1.617,4.1774,0;2.5913,3.9523,0;-2.3144,-5.2075,0;

Duplicates CHEMBL5192496_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192496_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192496_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192496_p0.sdf

Formula	C₃₄H₃₆N₄O₂
MW	532.68
InChIKey	MDAVRHDWJMTMLJ-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.4
logP	6.6175
PSA	55.89
MR	170.102
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.12446
PM7_Total_Energy_ev	-5996.42819
PM7_Electronic_Energy_ev	-61138.70523
PM7_Dipole_Debye	8.68428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.624
PM7_LUMO_Energy_ev	-0.742
PM7_COSMO_Area_square_ang	542.84
PM7_COSMO_Volue_cubic_ang	682.63
PM7_Electron_Affinity_ev	0.742
PM7_Ionization_Energy_ev	7.624
PM7_Energy_Gap_ev	6.882
PM7_Global_Hardness_ev	3.441
PM7_Global_Softness_ev	0.2906131938390003
PM7_Chemical_Potential_ev	-4.183
PM7_Electronigativity_ev	4.183
PM7_Back_Donation_Energy_ev	-0.86025
PM7_Electrophilicity_ev	2.542500581226388
OPENEYE_Name	~{N}-[4-[1-[3-(dimethylamino)propyl]-3,4-dihydro-2~{H}-1,5-benzodiazepine-5-carbonyl]phenyl]-2-phenyl-benzamide
SMILES	c1ccc(cc1)c2ccccc2C(=O)Nc3ccc(cc3)C(=O)N4c5ccccc5N(CCC4)CCCN(C)C
Canonical_SMILES	CN(CCCN1CCCN(c2c1cccc2)C(=O)c1ccc(cc1)NC(=O)c1ccccc1c1ccccc1)C
InChI	1/C34H36N4O2/c1-36(2)22-10-23-37-24-11-25-38(32-17-9-8-16-31(32)37)34(40)27-18-20-28(21-19-27)35-33(39)30-15-7-6-14-29(30)26-12-4-3-5-13-26/h3-9,12-21H,10-11,22-25H2,1-2H3,(H,35,39)/f/h35H
InChI_3D	1S/C34H36N4O2/c1-36(2)22-10-23-37-24-11-25-38(32-17-9-8-16-31(32)37)34(40)27-18-20-28(21-19-27)35-33(39)30-15-7-6-14-29(30)26-12-4-3-5-13-26/h3-9,12-21H,10-11,22-25H2,1-2H3,(H,35,39)
AuxInfo	1/1/N:30,31,1,2,3,4,5,7,6,32,27,8,9,10,11,15,14,12,13,16,17,34,33,29,28,18,20,24,19,21,23,22,26,25,37,38,36,35,40,39/E:(1,2)(4,5)(12,13)(18,19)(20,21)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;s2;d3;s4;s5;;;s6;s7;d12;s13;d8s9;d10s18;s12d13;d11s19;d14;d15s22;s16d17;s20;s21;;s27;s27;;;;s32;s32;s22s25s28;s23s29s33;s24s26;s30s31s34;d25;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s27;s27;s28;s28;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s37;/rC:1.4669,-9.1043,0;.7348,-9.7856,0;1.2485,-8.1284,0;-3.8159,-8.3798,0;-4.0428,-7.4058,0;3.9567,-.5076,0;3.9596,.4979,0;-.2253,-9.488,0;.2884,-7.8308,0;-2.8607,-8.6758,0;-3.307,-6.7209,0;.5941,-4.277,0;-.588,-3.007,0;3.0837,-1.0052,0;3.0895,1.006,0;-.1417,-4.9619,0;-1.3238,-3.6919,0;-.4534,-8.5091,0;-2.1249,-7.9909,0;.3672,-3.3031,0;-2.3443,-7.01,0;2.2192,-.5026,0;2.222,.5029,0;-1.1044,-4.6728,0;1.6481,-2.1108,0;-1.6124,-6.3287,0;;.436,-.9143,0;.4384,.9159,0;3.2855,5.3315,0;1.5979,5.7213,0;1.8791,3.0905,0;1.654,2.1161,0;2.1041,4.0648,0;1.4241,-1.1362,0;1.429,1.1418,0;-1.8364,-5.3541,0;2.3292,5.0392,0;2.6042,-2.404,0;-.6563,-6.622,0;1.9444,-9.2523,0;.8461,-10.2731,0;1.616,-7.7894,0;-4.1819,-8.7204,0;-4.521,-7.2599,0;4.3887,-.7594,0;4.3936,.7462,0;-.5913,-9.8287,0;.1792,-7.3428,0;-2.7494,-9.1632,0;-3.4205,-6.234,0;1.0723,-4.423,0;-.6994,-2.5196,0;3.0816,-1.5052,0;3.0903,1.506,0;-.0283,-5.4489,0;-1.8014,-3.5439,0;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.0492,1.0264,0;.4381,1.4159,0;3.4317,4.8533,0;3.7637,5.4776,0;3.1394,5.8096,0;1.9389,6.0869,0;1.2569,5.3556,0;1.2323,6.0623,0;1.3919,3.203,0;2.3663,2.978,0;2.1412,2.0036,0;1.1669,2.2287,0;1.617,4.1774,0;2.5913,3.9523,0;-2.3144,-5.2075,0;
Duplicates	CHEMBL5192496_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192496_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192496_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192496_p0.sdf