CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31869_m1_s0_p7 (9856)

Formula C₂₇H₃₀N₃O₂

MW 428.55

InChIKey WRNXUQJJCIZICJ-PSCQTXGLNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.04

logP 4.0115

PSA 53.85

MR 133.906

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 115.5638

PM7_Total_Energy_ev -4864.47909

PM7_Electronic_Energy_ev -44873.48931

PM7_Dipole_Debye 17.7365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.297

PM7_LUMO_Energy_ev -3.502

PM7_COSMO_Area_square_ang 440.93

PM7_COSMO_Volue_cubic_ang 534.2

PM7_Electron_Affinity_ev 3.502

PM7_Ionization_Energy_ev 11.297

PM7_Energy_Gap_ev 7.795

PM7_Global_Hardness_ev 3.8975

PM7_Global_Softness_ev 0.25657472738935216

PM7_Chemical_Potential_ev -7.3995

PM7_Electronigativity_ev 7.3995

PM7_Back_Donation_Energy_ev -0.974375

PM7_Electrophilicity_ev 7.024066741500962

OPENEYE_Name dimethyl-[(5~{S})-1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]ammonium

SMILES c1ccc(c(c1)C(=O)Nc2ccc(cc2)C(=O)N3c4ccccc4C(CCC3)[NH+](C)C)C

Canonical_SMILES O=C(N1CCC[C@@H](c2c1cccc2)[NH+](C)C)c1ccc(cc1)NC(=O)c1ccccc1C

InChI 1/C27H29N3O2/c1-19-9-4-5-10-22(19)26(31)28-21-16-14-20(15-17-21)27(32)30-18-8-13-24(29(2)3)23-11-6-7-12-25(23)30/h4-7,9-12,14-17,24H,8,13,18H2,1-3H3,(H,28,31)/p+1/fC27H30N3O2/h28-29H/q+1

InChI_3D 1S/C27H29N3O2/c1-19-9-4-5-10-22(19)26(31)28-21-16-14-20(15-17-21)27(32)30-18-8-13-24(29(2)3)23-11-6-7-12-25(23)30/h4-7,9-12,14-17,24H,8,13,18H2,1-3H3,(H,28,31)/p+1/t24-/m0/s1

AuxInfo 1/1/N:25,26,27,3,1,2,4,21,9,5,8,10,22,6,7,11,12,23,16,13,18,14,15,24,17,20,19,29,30,28,32,31/E:(2,3)(14,15)(16,17)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;s3;s4;d6;s7;s6d7;d5;d8;d9s14;d10s15;s11d12;s13;s14;;s21;s21;s15s22;s16;;;s17s19s23;s18s20;s24s26s27;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s29;s30;/rC:-4.0365,-7.3937,0;3.9596,.4979,0;-3.8182,-8.3696,0;3.9567,-.5076,0;-3.3045,-6.7124,0;.5941,-4.277,0;-.588,-3.007,0;3.0895,1.006,0;-2.858,-8.6672,0;3.0837,-1.0052,0;-.1417,-4.9619,0;-1.3238,-3.6919,0;.3672,-3.3031,0;-2.3443,-7.01,0;2.222,.5029,0;-2.1163,-7.989,0;2.2192,-.5026,0;-1.1044,-4.6728,0;1.6481,-2.1108,0;-1.6124,-6.3287,0;;.4384,.9159,0;.436,-.9143,0;1.429,1.1418,0;-1.1611,-8.285,0;1.5743,3.1521,0;.2403,3.6216,0;1.4241,-1.1362,0;-1.8364,-5.3541,0;.6725,2.7199,0;2.6042,-2.404,0;-.6563,-6.622,0;-4.5141,-7.2457,0;4.3936,.7462,0;-4.1857,-8.7087,0;4.3887,-.7594,0;-3.4158,-6.225,0;1.0723,-4.423,0;-.6994,-2.5196,0;3.0902,1.506,0;-2.7489,-9.1552,0;3.0816,-1.5052,0;-.0283,-5.4489,0;-1.8014,-3.5439,0;-.3915,-.3111,0;-.391,.3116,0;-.0492,1.0264,0;.4381,1.4159,0;.4365,-1.4143,0;-.0516,-1.0249,0;1.821,1.4522,0;-1.3091,-8.7626,0;-1.0131,-7.8074,0;-.6835,-8.4331,0;1.3581,3.603,0;1.7904,2.7013,0;2.0251,3.3683,0;-.2106,3.4055,0;.6911,3.8377,0;.0241,4.0725,0;-2.3144,-5.2075,0;.2217,2.5037,0;

Duplicates ChEBI31869_m1_s0_p7;ChEBI135694_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31869_m1_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31869_m1_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31869_m1_s0_p7.sdf

Formula	C₂₇H₃₀N₃O₂
MW	428.55
InChIKey	WRNXUQJJCIZICJ-PSCQTXGLNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.04
logP	4.0115
PSA	53.85
MR	133.906
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	115.5638
PM7_Total_Energy_ev	-4864.47909
PM7_Electronic_Energy_ev	-44873.48931
PM7_Dipole_Debye	17.7365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.297
PM7_LUMO_Energy_ev	-3.502
PM7_COSMO_Area_square_ang	440.93
PM7_COSMO_Volue_cubic_ang	534.2
PM7_Electron_Affinity_ev	3.502
PM7_Ionization_Energy_ev	11.297
PM7_Energy_Gap_ev	7.795
PM7_Global_Hardness_ev	3.8975
PM7_Global_Softness_ev	0.25657472738935216
PM7_Chemical_Potential_ev	-7.3995
PM7_Electronigativity_ev	7.3995
PM7_Back_Donation_Energy_ev	-0.974375
PM7_Electrophilicity_ev	7.024066741500962
OPENEYE_Name	dimethyl-[(5~{S})-1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]ammonium
SMILES	c1ccc(c(c1)C(=O)Nc2ccc(cc2)C(=O)N3c4ccccc4C(CCC3)[NH+](C)C)C
Canonical_SMILES	O=C(N1CCC[C@@H](c2c1cccc2)[NH+](C)C)c1ccc(cc1)NC(=O)c1ccccc1C
InChI	1/C27H29N3O2/c1-19-9-4-5-10-22(19)26(31)28-21-16-14-20(15-17-21)27(32)30-18-8-13-24(29(2)3)23-11-6-7-12-25(23)30/h4-7,9-12,14-17,24H,8,13,18H2,1-3H3,(H,28,31)/p+1/fC27H30N3O2/h28-29H/q+1
InChI_3D	1S/C27H29N3O2/c1-19-9-4-5-10-22(19)26(31)28-21-16-14-20(15-17-21)27(32)30-18-8-13-24(29(2)3)23-11-6-7-12-25(23)30/h4-7,9-12,14-17,24H,8,13,18H2,1-3H3,(H,28,31)/p+1/t24-/m0/s1
AuxInfo	1/1/N:25,26,27,3,1,2,4,21,9,5,8,10,22,6,7,11,12,23,16,13,18,14,15,24,17,20,19,29,30,28,32,31/E:(2,3)(14,15)(16,17)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;s3;s4;d6;s7;s6d7;d5;d8;d9s14;d10s15;s11d12;s13;s14;;s21;s21;s15s22;s16;;;s17s19s23;s18s20;s24s26s27;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s29;s30;/rC:-4.0365,-7.3937,0;3.9596,.4979,0;-3.8182,-8.3696,0;3.9567,-.5076,0;-3.3045,-6.7124,0;.5941,-4.277,0;-.588,-3.007,0;3.0895,1.006,0;-2.858,-8.6672,0;3.0837,-1.0052,0;-.1417,-4.9619,0;-1.3238,-3.6919,0;.3672,-3.3031,0;-2.3443,-7.01,0;2.222,.5029,0;-2.1163,-7.989,0;2.2192,-.5026,0;-1.1044,-4.6728,0;1.6481,-2.1108,0;-1.6124,-6.3287,0;;.4384,.9159,0;.436,-.9143,0;1.429,1.1418,0;-1.1611,-8.285,0;1.5743,3.1521,0;.2403,3.6216,0;1.4241,-1.1362,0;-1.8364,-5.3541,0;.6725,2.7199,0;2.6042,-2.404,0;-.6563,-6.622,0;-4.5141,-7.2457,0;4.3936,.7462,0;-4.1857,-8.7087,0;4.3887,-.7594,0;-3.4158,-6.225,0;1.0723,-4.423,0;-.6994,-2.5196,0;3.0902,1.506,0;-2.7489,-9.1552,0;3.0816,-1.5052,0;-.0283,-5.4489,0;-1.8014,-3.5439,0;-.3915,-.3111,0;-.391,.3116,0;-.0492,1.0264,0;.4381,1.4159,0;.4365,-1.4143,0;-.0516,-1.0249,0;1.821,1.4522,0;-1.3091,-8.7626,0;-1.0131,-7.8074,0;-.6835,-8.4331,0;1.3581,3.603,0;1.7904,2.7013,0;2.0251,3.3683,0;-.2106,3.4055,0;.6911,3.8377,0;.0241,4.0725,0;-2.3144,-5.2075,0;.2217,2.5037,0;
Duplicates	ChEBI31869_m1_s0_p7;ChEBI135694_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31869_m1_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31869_m1_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31869_m1_s0_p7.sdf