CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103694_s0_p7 (3804)

Formula C₂₉H₃₅N₄O₂

MW 471.62

InChIKey DITSWVVVBVIBQL-QVZYIQBZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

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 0

XLogP3 0

XLogP 4.88

logP 4.9098

PSA 59.23

MR 148.654

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 175.63741

PM7_Total_Energy_ev -5361.33292

PM7_Electronic_Energy_ev -52795.53461

PM7_Dipole_Debye 12.25667

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.184

PM7_LUMO_Energy_ev -4.124

PM7_COSMO_Area_square_ang 500.47

PM7_COSMO_Volue_cubic_ang 609.5

PM7_Electron_Affinity_ev 4.124

PM7_Ionization_Energy_ev 11.184

PM7_Energy_Gap_ev 7.06

PM7_Global_Hardness_ev 3.53

PM7_Global_Softness_ev 0.28328611898017

PM7_Chemical_Potential_ev -7.654

PM7_Electronigativity_ev 7.654

PM7_Back_Donation_Energy_ev -0.8825

PM7_Electrophilicity_ev 8.297976770538243

OPENEYE_Name 1-[4-[(1~{S},2~{Z})-2-methoxyimino-1-(2-methyl-3-pyridyl)propyl]piperazin-4-ium-1-yl]-3,3-diphenyl-propan-1-one

SMILES c1ccc(cc1)C(c2ccccc2)CC(=O)N3CC[NH+](CC3)C(c4cccnc4C)C(=NOC)C

Canonical_SMILES CO/N=C([C@H](c1cccnc1C)[NH+]1CCN(CC1)C(=O)CC(c1ccccc1)c1ccccc1)/C

InChI 1/C29H34N4O2/c1-22-26(15-10-16-30-22)29(23(2)31-35-3)33-19-17-32(18-20-33)28(34)21-27(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-16,27,29H,17-21H2,1-3H3/p+1/fC29H35N4O2/h33H/q+1

InChI_3D 1S/C29H34N4O2/c1-22-26(15-10-16-30-22)29(23(2)31-35-3)33-19-17-32(18-20-33)28(34)21-27(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-16,27,29H,17-21H2,1-3H3/p+1/b31-23-/t29-/m1/s1

AuxInfo 1/1/N:24,25,26,1,2,3,4,5,6,7,8,9,10,11,12,13,20,21,22,23,27,17,18,14,15,16,28,19,29,30,31,32,33,34,35/E:(4,5)(6,7,8,9)(11,12,13,14)(17,18)(19,20)(24,25)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;d8s9;d10s11;s12;d16;;;;;s20;s21;s17;s18;;s19;s14s15s27;s16s18;d13s17;w18;s19s20s21;s22s23s29;d19;s26s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s29;s33;/rC:4.7477,2.562,0;11.8162,-.0069,0;4.919,1.5767,0;5.5116,3.2074,0;11.6449,.9783,0;11.0523,-.6523,0;-.8675,.4975,0;5.8637,1.2334,0;6.4564,2.864,0;10.7002,1.3217,0;10.1076,-.309,0;;-.8675,1.5027,0;6.6372,1.8753,0;9.9267,.6798,0;.8675,.4975,0;.8675,1.5027,0;1.8805,-1.245,0;7.5988,-.6022,0;5.2345,-.1394,0;5.5366,-1.8477,0;4.2448,-.3144,0;4.5468,-2.0227,0;2.3856,2.3732,0;2.3793,-2.1117,0;.878,-2.9756,0;7.9404,.3377,0;8.282,1.2775,0;2.3818,-.3797,0;0,2.0104,0;.8805,-1.2435,0;5.8755,-.9069,0;3.896,-1.2569,0;8.242,-1.3679,0;.3793,-2.1088,0;4.2778,2.7328,0;12.2861,-.1777,0;4.5357,1.2557,0;5.4238,3.6996,0;12.0283,1.2994,0;11.1401,-1.1445,0;-1.3001,.2469,0;5.9493,.7408,0;6.8383,3.1867,0;10.6146,1.8143,0;9.7256,-.6317,0;0,-.5,0;-1.3012,1.7514,0;5.6679,.11,0;5.0637,.3305,0;5.5373,-2.3477,0;6.0292,-1.9334,0;4.2455,.1856,0;3.7527,-.2259,0;4.1149,-2.2746,0;4.719,-2.4921,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;2.8126,-1.8624,0;1.9459,-2.3611,0;2.6286,-2.5451,0;.4446,-3.225,0;1.3114,-2.7262,0;1.1274,-3.409,0;8.4103,.1669,0;7.4705,.5085,0;8.4527,1.7475,0;2.6324,.053,0;3.5756,-1.6407,0;

Duplicates CHEMBL103694_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103694_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103694_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103694_s0_p7.sdf

Formula	C₂₉H₃₅N₄O₂
MW	471.62
InChIKey	DITSWVVVBVIBQL-QVZYIQBZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
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	0
XLogP3	0
XLogP	4.88
logP	4.9098
PSA	59.23
MR	148.654
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	175.63741
PM7_Total_Energy_ev	-5361.33292
PM7_Electronic_Energy_ev	-52795.53461
PM7_Dipole_Debye	12.25667
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.184
PM7_LUMO_Energy_ev	-4.124
PM7_COSMO_Area_square_ang	500.47
PM7_COSMO_Volue_cubic_ang	609.5
PM7_Electron_Affinity_ev	4.124
PM7_Ionization_Energy_ev	11.184
PM7_Energy_Gap_ev	7.06
PM7_Global_Hardness_ev	3.53
PM7_Global_Softness_ev	0.28328611898017
PM7_Chemical_Potential_ev	-7.654
PM7_Electronigativity_ev	7.654
PM7_Back_Donation_Energy_ev	-0.8825
PM7_Electrophilicity_ev	8.297976770538243
OPENEYE_Name	1-[4-[(1~{S},2~{Z})-2-methoxyimino-1-(2-methyl-3-pyridyl)propyl]piperazin-4-ium-1-yl]-3,3-diphenyl-propan-1-one
SMILES	c1ccc(cc1)C(c2ccccc2)CC(=O)N3CC[NH+](CC3)C(c4cccnc4C)C(=NOC)C
Canonical_SMILES	CO/N=C([C@H](c1cccnc1C)[NH+]1CCN(CC1)C(=O)CC(c1ccccc1)c1ccccc1)/C
InChI	1/C29H34N4O2/c1-22-26(15-10-16-30-22)29(23(2)31-35-3)33-19-17-32(18-20-33)28(34)21-27(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-16,27,29H,17-21H2,1-3H3/p+1/fC29H35N4O2/h33H/q+1
InChI_3D	1S/C29H34N4O2/c1-22-26(15-10-16-30-22)29(23(2)31-35-3)33-19-17-32(18-20-33)28(34)21-27(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-16,27,29H,17-21H2,1-3H3/p+1/b31-23-/t29-/m1/s1
AuxInfo	1/1/N:24,25,26,1,2,3,4,5,6,7,8,9,10,11,12,13,20,21,22,23,27,17,18,14,15,16,28,19,29,30,31,32,33,34,35/E:(4,5)(6,7,8,9)(11,12,13,14)(17,18)(19,20)(24,25)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;d8s9;d10s11;s12;d16;;;;;s20;s21;s17;s18;;s19;s14s15s27;s16s18;d13s17;w18;s19s20s21;s22s23s29;d19;s26s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s29;s33;/rC:4.7477,2.562,0;11.8162,-.0069,0;4.919,1.5767,0;5.5116,3.2074,0;11.6449,.9783,0;11.0523,-.6523,0;-.8675,.4975,0;5.8637,1.2334,0;6.4564,2.864,0;10.7002,1.3217,0;10.1076,-.309,0;;-.8675,1.5027,0;6.6372,1.8753,0;9.9267,.6798,0;.8675,.4975,0;.8675,1.5027,0;1.8805,-1.245,0;7.5988,-.6022,0;5.2345,-.1394,0;5.5366,-1.8477,0;4.2448,-.3144,0;4.5468,-2.0227,0;2.3856,2.3732,0;2.3793,-2.1117,0;.878,-2.9756,0;7.9404,.3377,0;8.282,1.2775,0;2.3818,-.3797,0;0,2.0104,0;.8805,-1.2435,0;5.8755,-.9069,0;3.896,-1.2569,0;8.242,-1.3679,0;.3793,-2.1088,0;4.2778,2.7328,0;12.2861,-.1777,0;4.5357,1.2557,0;5.4238,3.6996,0;12.0283,1.2994,0;11.1401,-1.1445,0;-1.3001,.2469,0;5.9493,.7408,0;6.8383,3.1867,0;10.6146,1.8143,0;9.7256,-.6317,0;0,-.5,0;-1.3012,1.7514,0;5.6679,.11,0;5.0637,.3305,0;5.5373,-2.3477,0;6.0292,-1.9334,0;4.2455,.1856,0;3.7527,-.2259,0;4.1149,-2.2746,0;4.719,-2.4921,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;2.8126,-1.8624,0;1.9459,-2.3611,0;2.6286,-2.5451,0;.4446,-3.225,0;1.3114,-2.7262,0;1.1274,-3.409,0;8.4103,.1669,0;7.4705,.5085,0;8.4527,1.7475,0;2.6324,.053,0;3.5756,-1.6407,0;
Duplicates	CHEMBL103694_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103694_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103694_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103694_s0_p7.sdf