CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192025_p7 (2534382)

Formula C₃₀H₃₇N₅O₂

MW 499.65

InChIKey OQMKCTWXRSKXFX-AIFXDRDANA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 74

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 4.067

PSA 71.18

MR 157.795

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 320.98396

PM7_Total_Energy_ev -5691.49813

PM7_Electronic_Energy_ev -53225.65889

PM7_Dipole_Debye 5.62098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.175

PM7_LUMO_Energy_ev -5.501

PM7_COSMO_Area_square_ang 538.26

PM7_COSMO_Volue_cubic_ang 635.82

PM7_Electron_Affinity_ev 5.501

PM7_Ionization_Energy_ev 14.175

PM7_Energy_Gap_ev 8.674

PM7_Global_Hardness_ev 4.337

PM7_Global_Softness_ev 0.23057412958266083

PM7_Chemical_Potential_ev -9.838

PM7_Electronigativity_ev 9.838

PM7_Back_Donation_Energy_ev -1.08425

PM7_Electrophilicity_ev 11.158201982937515

OPENEYE_Name 5-(4-benzylpiperazin-4-ium-1-carbonyl)-~{N}-(1-benzylpiperidin-1-ium-4-yl)pyridine-2-carboxamide

SMILES c1ccc(cc1)C[NH+]2CCC(CC2)NC(=O)c3ccc(cn3)C(=O)N4CC[NH+](CC4)Cc5ccccc5

Canonical_SMILES O=C(c1ccc(cn1)C(=O)N1CC[N@H+](CC1)Cc1ccccc1)N[C@@H]1CC[N@H+](CC1)Cc1ccccc1

InChI 1/C30H35N5O2/c36-29(32-27-13-15-33(16-14-27)22-24-7-3-1-4-8-24)28-12-11-26(21-31-28)30(37)35-19-17-34(18-20-35)23-25-9-5-2-6-10-25/h1-12,21,27H,13-20,22-23H2,(H,32,36)/p+2/fC30H37N5O2/h32-34H/q+2

InChI_3D 1S/C30H35N5O2/c36-29(32-27-13-15-33(16-14-27)22-24-7-3-1-4-8-24)28-12-11-26(21-31-28)30(37)35-19-17-34(18-20-35)23-25-9-5-2-6-10-25/h1-12,21,27H,13-20,22-23H2,(H,32,36)/p+2

AuxInfo 1/1/N:1,2,3,4,5,6,8,9,10,11,7,12,20,21,22,23,26,27,24,25,13,29,30,15,16,14,28,17,19,18,31,35,33,34,32,37,36/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)(17,18)(19,20)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;;s7d13;d8s9;d10s11;s12;s14;s17;;;s20;s21;;;s24;s25;s20s21;s15;s16;s13d17;s18s24s25;s22s23s29;s26s27s30;s19s28;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s30;s30;s35;s33;s34;/rC:-10.2195,4.3952,0;6.6169,5.5957,0;-10.2224,3.3952,0;-9.3549,4.8978,0;7.2623,4.8318,0;5.6316,5.4244,0;;-9.3518,2.8926,0;-8.4844,4.3952,0;6.9189,3.8871,0;5.2883,4.4797,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-8.4784,3.3901,0;5.9302,3.7062,0;-.8675,1.5027,0;2.3818,-.3797,0;-1.735,2.0001,0;-4.7598,3.1348,0;-4.4551,1.4267,0;-5.7493,2.9583,0;-5.4447,1.2502,0;3.2472,1.119,0;4.1124,-.3846,0;4.1184,1.6203,0;4.9836,.1167,0;-4.1177,2.3681,0;-7.6124,2.8901,0;5.5886,2.7664,0;0,2.0104,0;3.2485,.119,0;-6.0968,2.0151,0;4.9909,1.1216,0;-2.5995,1.4976,0;2.3803,-1.3797,0;-1.7379,3.0001,0;-10.6525,4.6452,0;6.7877,6.0656,0;-10.6557,3.1458,0;-9.3556,5.3978,0;7.7545,4.9196,0;5.3106,5.8078,0;0,-.5,0;-9.3533,2.3926,0;-8.0521,4.6465,0;7.2416,3.5052,0;4.7957,4.3941,0;-1.3001,.2469,0;1.3012,1.7514,0;-4.3268,3.3848,0;-4.9313,3.6044,0;-4.4536,.9267,0;-3.9624,1.3418,0;-5.7494,3.4583,0;-6.2416,3.046,0;-5.8762,.9977,0;-5.2718,.7811,0;2.7548,1.032,0;3.0764,1.589,0;4.4329,-.7684,0;3.7898,-.7666,0;3.7968,2.0032,0;4.4389,2.0041,0;5.4765,.2009,0;5.153,-.3537,0;-3.7967,2.7515,0;-7.8624,2.457,0;-7.3624,3.3231,0;6.0585,2.5956,0;5.1187,2.9372,0;-2.5981,.9976,0;-6.4167,1.6308,0;5.483,1.0331,0;

Duplicates CHEMBL5192025_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192025_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192025_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192025_p7.sdf

Formula	C₃₀H₃₇N₅O₂
MW	499.65
InChIKey	OQMKCTWXRSKXFX-AIFXDRDANA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	74
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	4.067
PSA	71.18
MR	157.795
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	320.98396
PM7_Total_Energy_ev	-5691.49813
PM7_Electronic_Energy_ev	-53225.65889
PM7_Dipole_Debye	5.62098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.175
PM7_LUMO_Energy_ev	-5.501
PM7_COSMO_Area_square_ang	538.26
PM7_COSMO_Volue_cubic_ang	635.82
PM7_Electron_Affinity_ev	5.501
PM7_Ionization_Energy_ev	14.175
PM7_Energy_Gap_ev	8.674
PM7_Global_Hardness_ev	4.337
PM7_Global_Softness_ev	0.23057412958266083
PM7_Chemical_Potential_ev	-9.838
PM7_Electronigativity_ev	9.838
PM7_Back_Donation_Energy_ev	-1.08425
PM7_Electrophilicity_ev	11.158201982937515
OPENEYE_Name	5-(4-benzylpiperazin-4-ium-1-carbonyl)-~{N}-(1-benzylpiperidin-1-ium-4-yl)pyridine-2-carboxamide
SMILES	c1ccc(cc1)C[NH+]2CCC(CC2)NC(=O)c3ccc(cn3)C(=O)N4CC[NH+](CC4)Cc5ccccc5
Canonical_SMILES	O=C(c1ccc(cn1)C(=O)N1CC[N@H+](CC1)Cc1ccccc1)N[C@@H]1CC[N@H+](CC1)Cc1ccccc1
InChI	1/C30H35N5O2/c36-29(32-27-13-15-33(16-14-27)22-24-7-3-1-4-8-24)28-12-11-26(21-31-28)30(37)35-19-17-34(18-20-35)23-25-9-5-2-6-10-25/h1-12,21,27H,13-20,22-23H2,(H,32,36)/p+2/fC30H37N5O2/h32-34H/q+2
InChI_3D	1S/C30H35N5O2/c36-29(32-27-13-15-33(16-14-27)22-24-7-3-1-4-8-24)28-12-11-26(21-31-28)30(37)35-19-17-34(18-20-35)23-25-9-5-2-6-10-25/h1-12,21,27H,13-20,22-23H2,(H,32,36)/p+2
AuxInfo	1/1/N:1,2,3,4,5,6,8,9,10,11,7,12,20,21,22,23,26,27,24,25,13,29,30,15,16,14,28,17,19,18,31,35,33,34,32,37,36/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)(17,18)(19,20)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;;s7d13;d8s9;d10s11;s12;s14;s17;;;s20;s21;;;s24;s25;s20s21;s15;s16;s13d17;s18s24s25;s22s23s29;s26s27s30;s19s28;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s30;s30;s35;s33;s34;/rC:-10.2195,4.3952,0;6.6169,5.5957,0;-10.2224,3.3952,0;-9.3549,4.8978,0;7.2623,4.8318,0;5.6316,5.4244,0;;-9.3518,2.8926,0;-8.4844,4.3952,0;6.9189,3.8871,0;5.2883,4.4797,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-8.4784,3.3901,0;5.9302,3.7062,0;-.8675,1.5027,0;2.3818,-.3797,0;-1.735,2.0001,0;-4.7598,3.1348,0;-4.4551,1.4267,0;-5.7493,2.9583,0;-5.4447,1.2502,0;3.2472,1.119,0;4.1124,-.3846,0;4.1184,1.6203,0;4.9836,.1167,0;-4.1177,2.3681,0;-7.6124,2.8901,0;5.5886,2.7664,0;0,2.0104,0;3.2485,.119,0;-6.0968,2.0151,0;4.9909,1.1216,0;-2.5995,1.4976,0;2.3803,-1.3797,0;-1.7379,3.0001,0;-10.6525,4.6452,0;6.7877,6.0656,0;-10.6557,3.1458,0;-9.3556,5.3978,0;7.7545,4.9196,0;5.3106,5.8078,0;0,-.5,0;-9.3533,2.3926,0;-8.0521,4.6465,0;7.2416,3.5052,0;4.7957,4.3941,0;-1.3001,.2469,0;1.3012,1.7514,0;-4.3268,3.3848,0;-4.9313,3.6044,0;-4.4536,.9267,0;-3.9624,1.3418,0;-5.7494,3.4583,0;-6.2416,3.046,0;-5.8762,.9977,0;-5.2718,.7811,0;2.7548,1.032,0;3.0764,1.589,0;4.4329,-.7684,0;3.7898,-.7666,0;3.7968,2.0032,0;4.4389,2.0041,0;5.4765,.2009,0;5.153,-.3537,0;-3.7967,2.7515,0;-7.8624,2.457,0;-7.3624,3.3231,0;6.0585,2.5956,0;5.1187,2.9372,0;-2.5981,.9976,0;-6.4167,1.6308,0;5.483,1.0331,0;
Duplicates	CHEMBL5192025_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192025_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192025_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192025_p7.sdf