CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07075_p0 (6429)

Formula C₂₃H₂₄N₆

MW 384.48

InChIKey WBKUBPBCFYCSRT-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 4.39178

PSA 97.52

MR 119.314

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 150.97469

PM7_Total_Energy_ev -4263.6533

PM7_Electronic_Energy_ev -35041.89362

PM7_Dipole_Debye 3.419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.426

PM7_LUMO_Energy_ev -1.397

PM7_COSMO_Area_square_ang 415.2

PM7_COSMO_Volue_cubic_ang 464.16

PM7_Electron_Affinity_ev 1.397

PM7_Ionization_Energy_ev 8.426

PM7_Energy_Gap_ev 7.029

PM7_Global_Hardness_ev 3.5145

PM7_Global_Softness_ev 0.28453549580310145

PM7_Chemical_Potential_ev -4.9115

PM7_Electronigativity_ev 4.9115

PM7_Back_Donation_Energy_ev -0.878625

PM7_Electrophilicity_ev 3.4319010172143973

OPENEYE_Name 3-[5-[[4-(aminomethyl)-1-piperidyl]methyl]-1~{H}-indol-2-yl]-1~{H}-indazole-6-carbonitrile

SMILES C(#N)c1ccc2c(c1)[nH]nc2c3cc4cc(ccc4[nH]3)CN5CCC(CC5)CN

Canonical_SMILES NCC1CCN(CC1)Cc1ccc2c(c1)cc([nH]2)c1n[nH]c2c1ccc(c2)C#N

InChI 1/C23H24N6/c24-12-15-5-7-29(8-6-15)14-17-2-4-20-18(9-17)11-22(26-20)23-19-3-1-16(13-25)10-21(19)27-28-23/h1-4,9-11,15,26H,5-8,12,14,24H2,(H,27,28)/f/h27H

InChI_3D 1S/C23H24N6/c24-12-15-5-7-29(8-6-15)14-17-2-4-20-18(9-17)11-22(26-20)23-19-3-1-16(13-25)10-21(19)27-28-23/h1-4,9-11,15,26H,5-8,12,14,24H2,(H,27,28)

AuxInfo 1/1/N:2,4,3,5,17,18,19,20,7,6,8,23,1,22,21,9,12,11,10,13,14,16,15,29,24,26,27,25,28/E:(5,6)(7,8)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;;;;s1s2d6;s3;s7s8;s4d7;s5d11;s6d10;s10;d8s15;;;s17;s18;s17s18;s12;s21;t1;d15;s13s16;s14s25;s19s20s22;s23;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s23;s26;s27;s29;s29;/rC:-.8675,1.5033,0;;.868,-.4979,0;3.5389,-4.5443,0;2.7876,-3.8757,0;.868,1.5137,0;4.7009,-3.2543,0;3.9606,-1.575,0;0,1.0058,0;1.736,-.0013,0;3.9604,-2.5821,0;4.4955,-4.2336,0;3.0027,-2.8932,0;1.736,1.0058,0;2.6938,-.3126,0;3.0028,-1.2637,0;6.5297,-7.2261,0;7.6889,-5.9352,0;5.7818,-6.5545,0;6.941,-5.2636,0;7.4794,-6.9131,0;5.2396,-4.9017,0;9.2284,-6.9735,0;-1.735,2.0008,0;3.2858,.5022,0;2.4109,-2.0784,0;2.6938,1.3168,0;5.9836,-5.5699,0;10.2278,-7.008,0;-.4327,-.2506,0;.8677,-.9979,0;3.4364,-5.0337,0;2.3121,-4.0301,0;.868,2.0137,0;5.1765,-3.1001,0;4.3652,-1.2812,0;6.7658,-7.6668,0;6.1364,-7.5349,0;7.9537,-5.5111,0;8.1524,-6.1228,0;5.5182,-6.9794,0;5.3172,-6.3697,0;6.7074,-4.8215,0;7.3352,-4.956,0;7.5502,-7.4081,0;5.5736,-4.5297,0;4.9055,-5.2737,0;9.2457,-6.4738,0;9.2111,-7.4732,0;1.9109,-2.0783,0;2.8483,1.7923,0;10.4926,-6.5839,0;10.4627,-7.4494,0;

Duplicates DB07075_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07075_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07075_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07075_p0.sdf

Formula	C₂₃H₂₄N₆
MW	384.48
InChIKey	WBKUBPBCFYCSRT-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	4.39178
PSA	97.52
MR	119.314
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	150.97469
PM7_Total_Energy_ev	-4263.6533
PM7_Electronic_Energy_ev	-35041.89362
PM7_Dipole_Debye	3.419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.426
PM7_LUMO_Energy_ev	-1.397
PM7_COSMO_Area_square_ang	415.2
PM7_COSMO_Volue_cubic_ang	464.16
PM7_Electron_Affinity_ev	1.397
PM7_Ionization_Energy_ev	8.426
PM7_Energy_Gap_ev	7.029
PM7_Global_Hardness_ev	3.5145
PM7_Global_Softness_ev	0.28453549580310145
PM7_Chemical_Potential_ev	-4.9115
PM7_Electronigativity_ev	4.9115
PM7_Back_Donation_Energy_ev	-0.878625
PM7_Electrophilicity_ev	3.4319010172143973
OPENEYE_Name	3-[5-[[4-(aminomethyl)-1-piperidyl]methyl]-1~{H}-indol-2-yl]-1~{H}-indazole-6-carbonitrile
SMILES	C(#N)c1ccc2c(c1)[nH]nc2c3cc4cc(ccc4[nH]3)CN5CCC(CC5)CN
Canonical_SMILES	NCC1CCN(CC1)Cc1ccc2c(c1)cc([nH]2)c1n[nH]c2c1ccc(c2)C#N
InChI	1/C23H24N6/c24-12-15-5-7-29(8-6-15)14-17-2-4-20-18(9-17)11-22(26-20)23-19-3-1-16(13-25)10-21(19)27-28-23/h1-4,9-11,15,26H,5-8,12,14,24H2,(H,27,28)/f/h27H
InChI_3D	1S/C23H24N6/c24-12-15-5-7-29(8-6-15)14-17-2-4-20-18(9-17)11-22(26-20)23-19-3-1-16(13-25)10-21(19)27-28-23/h1-4,9-11,15,26H,5-8,12,14,24H2,(H,27,28)
AuxInfo	1/1/N:2,4,3,5,17,18,19,20,7,6,8,23,1,22,21,9,12,11,10,13,14,16,15,29,24,26,27,25,28/E:(5,6)(7,8)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;;;;s1s2d6;s3;s7s8;s4d7;s5d11;s6d10;s10;d8s15;;;s17;s18;s17s18;s12;s21;t1;d15;s13s16;s14s25;s19s20s22;s23;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s23;s26;s27;s29;s29;/rC:-.8675,1.5033,0;;.868,-.4979,0;3.5389,-4.5443,0;2.7876,-3.8757,0;.868,1.5137,0;4.7009,-3.2543,0;3.9606,-1.575,0;0,1.0058,0;1.736,-.0013,0;3.9604,-2.5821,0;4.4955,-4.2336,0;3.0027,-2.8932,0;1.736,1.0058,0;2.6938,-.3126,0;3.0028,-1.2637,0;6.5297,-7.2261,0;7.6889,-5.9352,0;5.7818,-6.5545,0;6.941,-5.2636,0;7.4794,-6.9131,0;5.2396,-4.9017,0;9.2284,-6.9735,0;-1.735,2.0008,0;3.2858,.5022,0;2.4109,-2.0784,0;2.6938,1.3168,0;5.9836,-5.5699,0;10.2278,-7.008,0;-.4327,-.2506,0;.8677,-.9979,0;3.4364,-5.0337,0;2.3121,-4.0301,0;.868,2.0137,0;5.1765,-3.1001,0;4.3652,-1.2812,0;6.7658,-7.6668,0;6.1364,-7.5349,0;7.9537,-5.5111,0;8.1524,-6.1228,0;5.5182,-6.9794,0;5.3172,-6.3697,0;6.7074,-4.8215,0;7.3352,-4.956,0;7.5502,-7.4081,0;5.5736,-4.5297,0;4.9055,-5.2737,0;9.2457,-6.4738,0;9.2111,-7.4732,0;1.9109,-2.0783,0;2.8483,1.7923,0;10.4926,-6.5839,0;10.4627,-7.4494,0;
Duplicates	DB07075_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07075_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07075_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07075_p0.sdf